HIT218662205 - (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carboxypropyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}butanoic acid, [Leu13]-Motilin

(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carboxypropyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}butanoic acid, [Leu13]-Motilin

sdf文件结构编辑类似物检索

HIT ID: HIT218662205

Cas No: 59530-69-7

分子式: C121H190N34O35

分子量: 2681.054

常用名: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carboxypropyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}butanoic acid, [Leu13]-Motilin

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carboxypropyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}butanoic acid

SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI key: GFOZQXMKARUPQI-HYOAWBISSA-N