C117H151N27O31S2 — CID 177467070
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 177467070) has the molecular formula C117H151N27O31S2 and a molecular weight of 2495.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid |
|---|---|
| PubChem CID | 177467070 |
| Molecular Formula | C117H151N27O31S2 |
| Molecular Weight | 2495.79 g/mol |
| Exact Mass | 2494.05 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C |
| InChI | InChI=1S/C117H151N27O31S2/c1-58(2)40-79(102(160)137-87(116(174)175)49-95(155)156)131-103(161)80(42-63-23-31-70(148)32-24-63)134-111(169)91-20-13-39-144(91)115(173)98(61(6)146)142-108(166)86(48-94(153)154)135-110(168)90-19-12-38-143(90)114(172)89(56-177)139-109(167)88(55-176)138-113(171)97(60(5)145)141-106(164)82(44-65-27-35-72(150)36-28-65)132-104(162)81(43-64-25-33-71(149)34-26-64)136-112(170)96(59(3)4)140-107(165)84(46-67-51-124-77-17-10-8-15-74(67)77)133-105(163)85(47-68-52-121-57-127-68)129-93(152)54-126-101(159)83(45-66-50-123-76-16-9-7-14-73(66)76)128-92(151)53-125-100(158)78(18-11-37-122-117(119)120)130-99(157)75(118)41-62-21-29-69(147)30-22-62/h7-10,14-17,21-36,50-52,57-61,75,78-91,96-98,123-124,145-150,176-177H,11-13,18-20,37-49,53-56,118H2,1-6H3,(H,121,127)(H,125,158)(H,126,159)(H,128,151)(H,129,152)(H,130,157)(H,131,161)(H,132,162)(H,133,163)(H,134,169)(H,135,168)(H,136,170)(H,137,160)(H,138,171)(H,139,167)(H,140,165)(H,141,164)(H,142,166)(H,153,154)(H,155,156)(H,174,175)(H4,119,120,122)/t60-,61-,75+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,96+,97+,98+/m1/s1 |
| InChIKey | CXZMLLYOXRIJJK-SLUZYHSTSA-N |
| XLogP | -4.37 |
| TPSA | 916.78 Ų |
| H-Bond Donors | 35 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 177 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2495.79 |
| LogP ≤ 5 | -4.37 |
| H-Bond Donors ≤ 5 | 35 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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