C128H163N19O13 — CID 158152194
2-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[8-[[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carbonyl]amino]octyl]-5-(3H-inden-1-yl)-1,3-oxazole-4-carboxamide;1-[5-[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[1-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-4-yl]ethenylamino]methyl]phenyl]methyl]indole-4-carboxamide (PubChem CID 158152194) has the molecular formula C128H163N19O13 and a molecular weight of 2175.83 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[8-[[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carbonyl]amino]octyl]-5-(3H-inden-1-yl)-1,3-oxazole-4-carboxamide;1-[5-[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[1-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-4-yl]ethenylamino]methyl]phenyl]methyl]indole-4-carboxamide.
| Compound Name | 2-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[8-[[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carbonyl]amino]octyl]-5-(3H-inden-1-yl)-1,3-oxazole-4-carboxamide;1-[5-[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[1-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-4-yl]ethenylamino]methyl]phenyl]methyl]indole-4-carboxamide |
|---|---|
| PubChem CID | 158152194 |
| Molecular Formula | C128H163N19O13 |
| Molecular Weight | 2175.83 g/mol |
| Exact Mass | 2174.27 |
| IUPAC Name | 2-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[8-[[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carbonyl]amino]octyl]-5-(3H-inden-1-yl)-1,3-oxazole-4-carboxamide;1-[5-[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[1-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-4-yl]ethenylamino]methyl]phenyl]methyl]indole-4-carboxamide |
| SMILES | C=C(NCc1ccc(CNC(=O)c2cccc3c2ccn3-c2cncc([C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)c2)cc1)c1cccc2c1ccn2-c1cncc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)c1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)NCCCCCCCCNC(=O)c2nc([C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)oc2C2=CCc3ccccc32)c(-c2c[nH]c3ccccc23)o1)C(C)(C)C |
| InChI | InChI=1S/C65H78N10O5.C63H85N9O8/c1-10-42(6)62(77)71-61(41(4)5)65(80)75-28-14-20-57(75)48-32-49(38-68-37-48)72-29-25-52-51(15-11-17-58(52)72)43(7)69-34-45-21-23-46(24-22-45)35-70-63(78)54-16-12-18-59-53(54)26-30-73(59)50-31-47(36-67-39-50)56-19-13-27-74(56)64(79)55(40(2)3)33-60(76)44(8)66-9;1-11-38(2)55(74)70-54(63(7,8)9)61(78)72-35-23-29-48(72)59-69-51(53(80-59)44-37-67-46-27-19-18-26-42(44)46)57(76)66-33-21-15-13-12-14-20-32-65-56(75)50-52(43-31-30-40-24-16-17-25-41(40)43)79-58(68-50)47-28-22-34-71(47)60(77)45(62(4,5)6)36-49(73)39(3)64-10/h11-12,15-18,21-26,29-32,36-42,44,55-57,61,66,69H,7,10,13-14,19-20,27-28,33-35H2,1-6,8-9H3,(H,70,78)(H,71,77);16-19,24-27,31,37-39,45,47-48,54,64,67H,11-15,20-23,28-30,32-36H2,1-10H3,(H,65,75)(H,66,76)(H,70,74)/t42-,44+,55+,56+,57+,61+;38-,39+,45-,47+,48+,54-/m11/s1 |
| InChIKey | FVGAYEPFVSAGOM-PEXDCTPHSA-N |
| XLogP | 20.84 |
| TPSA | 400.46 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2175.83 |
| LogP ≤ 5 | 20.84 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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