HIT218698232 - (4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanamido]acetamido}-4-carbamoylbutanamido]-3-methylbutanamido]-4-{[(1S)-1-[({[({2-[(2S)-2-[({[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}butanoic acid, Proinsulin C-peptide (human)

(4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanamido]acetamido}-4-carbamoylbutanamido]-3-methylbutanamido]-4-{[(1S)-1-[({[({2-[(2S)-2-[({[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}butanoic acid, Proinsulin C-peptide (human)

sdf文件结构编辑类似物检索

HIT ID: HIT218698232

Cas No: 33017-11-7

分子式: C129H211N35O48

分子量: 3020.304

常用名: (4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanamido]acetamido}-4-carbamoylbutanamido]-3-methylbutanamido]-4-{[(1S)-1-[({[({2-[(2S)-2-[({[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}butanoic acid, Proinsulin C-peptide (human)

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanamido]acetamido}-4-carbamoylbutanamido]-3-methylbutanamido]-4-{[(1S)-1-[({[({2-[(2S)-2-[({[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}butanoic acid

SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI key: VOUAQYXWVJDEQY-QENPJCQMSA-N