C120H174N36O22S — CID 175748564
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175748564) has the molecular formula C120H174N36O22S and a molecular weight of 2505.01 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.
| Compound Name | (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid |
|---|---|
| PubChem CID | 175748564 |
| Molecular Formula | C120H174N36O22S |
| Molecular Weight | 2505.01 g/mol |
| Exact Mass | 2503.33 |
| IUPAC Name | (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
| InChI | InChI=1S/C120H174N36O22S/c1-68(2)54-89(108(169)146-87(37-23-53-137-120(131)132)105(166)150-92(58-71-26-10-6-11-27-71)112(173)156-97(66-179)115(176)155-96(116(177)178)60-72-28-12-7-13-29-72)148-104(165)84(33-17-19-49-122)145-113(174)94(61-75-63-138-81-31-15-14-30-79(75)81)153-111(172)93(59-74-40-44-78(158)45-41-74)152-110(171)91(57-70-24-8-5-9-25-70)151-109(170)90(55-69(3)4)149-114(175)95(62-76-64-133-67-140-76)154-106(167)86(36-22-52-136-119(129)130)144-107(168)88(46-47-98(124)159)147-103(164)85(35-21-51-135-118(127)128)143-102(163)83(32-16-18-48-121)142-101(162)82(34-20-50-134-117(125)126)141-99(160)65-139-100(161)80(123)56-73-38-42-77(157)43-39-73/h5-15,24-31,38-45,63-64,67-69,80,82-97,138,157-158,179H,16-23,32-37,46-62,65-66,121-123H2,1-4H3,(H2,124,159)(H,133,140)(H,139,161)(H,141,160)(H,142,162)(H,143,163)(H,144,168)(H,145,174)(H,146,169)(H,147,164)(H,148,165)(H,149,175)(H,150,166)(H,151,170)(H,152,171)(H,153,172)(H,154,167)(H,155,176)(H,156,173)(H,177,178)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m0/s1 |
| InChIKey | GYKNOWLVPUDWRY-BENBOQAESA-N |
| XLogP | -3.82 |
| TPSA | 985.68 Ų |
| H-Bond Donors | 39 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 81 |
| Heavy Atoms | 179 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2505.01 |
| LogP ≤ 5 | -3.82 |
| H-Bond Donors ≤ 5 | 39 |
| H-Bond Acceptors ≤ 10 | 30 |
| 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'} |
|---|