C96H157N25O26 — CID 175983086
(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175983086) has the molecular formula C96H157N25O26 and a molecular weight of 2077.46 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 175983086 |
| Molecular Formula | C96H157N25O26 |
| Molecular Weight | 2077.46 g/mol |
| Exact Mass | 2076.17 |
| IUPAC Name | (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O |
| InChI | InChI=1S/C96H157N25O26/c1-15-52(9)75(118-83(134)63(37-38-71(128)129)110-88(139)73(50(5)6)115-81(132)61(34-24-26-40-98)109-92(143)77(56(13)123)114-70(127)47-104-69(126)46-103-68(125)45-99)90(141)108-60(33-23-25-39-97)80(131)107-62(35-27-41-102-96(100)101)82(133)120-78(57(14)124)93(144)117-72(49(3)4)87(138)105-54(11)79(130)106-55(12)94(145)121-42-28-36-67(121)86(137)113-66(48-122)85(136)116-74(51(7)8)89(140)111-64(43-58-29-19-17-20-30-58)84(135)119-76(53(10)16-2)91(142)112-65(95(146)147)44-59-31-21-18-22-32-59/h17-22,29-32,49-57,60-67,72-78,122-124H,15-16,23-28,33-48,97-99H2,1-14H3,(H,103,125)(H,104,126)(H,105,138)(H,106,130)(H,107,131)(H,108,141)(H,109,143)(H,110,139)(H,111,140)(H,112,142)(H,113,137)(H,114,127)(H,115,132)(H,116,136)(H,117,144)(H,118,134)(H,119,135)(H,120,133)(H,128,129)(H,146,147)(H4,100,101,102)/t52-,53-,54-,55-,56+,57+,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-,75-,76-,77-,78-/m0/s1 |
| InChIKey | NQGXASBOXBFCHS-RXFSHNDQSA-N |
| XLogP | -7.26 |
| TPSA | 819.36 Ų |
| H-Bond Donors | 29 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 67 |
| Heavy Atoms | 147 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2077.46 |
| LogP ≤ 5 | -7.26 |
| H-Bond Donors ≤ 5 | 29 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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