HIT ID: HIT218851691
Cas No: 1629248-30-1
分子式: C91H162N36O19
分子量: 2064.53
常用名: SMAP-18
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-6-amino-N-[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]acetamido}-5-carbamimidamidopentanamido]hexanamide
IUPAC: (2S)-6-amino-N-[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]acetamido}-5-carbamimidamidopentanamido]hexanamide
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChI key: LYXKWKPPCGDDOG-PXYQQHMKSA-N