C239H326N24O10 — CID 158176924
(2R,5S)-5-amino-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxyphenyl)-4-oxohexanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2-(pyridin-2-ylmethylamino)propanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(pyridin-2-ylmethylamino)propanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-4-methyl-2-(pyridin-2-ylmethylamino)pentanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-naphthalen-2-yl-2-(pyridin-2-ylmethylamino)propanamide;(3S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 158176924) has the molecular formula C239H326N24O10 and a molecular weight of 3695.39 g/mol. Its IUPAC name is (2R,5S)-5-amino-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxyphenyl)-4-oxohexanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2-(pyridin-2-ylmethylamino)propanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(pyridin-2-ylmethylamino)propanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-4-methyl-2-(pyridin-2-ylmethylamino)pentanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-naphthalen-2-yl-2-(pyridin-2-ylmethylamino)propanamide;(3S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.
| Compound Name | (2R,5S)-5-amino-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxyphenyl)-4-oxohexanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2-(pyridin-2-ylmethylamino)propanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(pyridin-2-ylmethylamino)propanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-4-methyl-2-(pyridin-2-ylmethylamino)pentanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-naphthalen-2-yl-2-(pyridin-2-ylmethylamino)propanamide;(3S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide |
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| PubChem CID | 158176924 |
| Molecular Formula | C239H326N24O10 |
| Molecular Weight | 3695.39 g/mol |
| Exact Mass | 3692.57 |
| IUPAC Name | (2R,5S)-5-amino-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxyphenyl)-4-oxohexanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2-(pyridin-2-ylmethylamino)propanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(pyridin-2-ylmethylamino)propanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-4-methyl-2-(pyridin-2-ylmethylamino)pentanamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-3-naphthalen-2-yl-2-(pyridin-2-ylmethylamino)propanamide;(3S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(2S)-N-[[4-(6-cyclohexylhexyl)phenyl]methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide |
| SMILES | CC(C)C[C@H](NCc1ccccn1)C(=O)NCc1ccc(CCCCCCC2CCCCC2)cc1.NC(N)=NCCC[C@H](CC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccc(CCCCCCC2CCCCC2)cc1.O=C(NCc1ccc(CCCCCCC2CCCCC2)cc1)[C@@H]1CCCN1Cc1ccccn1.O=C(NCc1ccc(CCCCCCC2CCCCC2)cc1)[C@@H]1Cc2ccccc2CN1Cc1ccccn1.O=C(NCc1ccc(CCCCCCC2CCCCC2)cc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccn1.O=C(NCc1ccc(CCCCCCC2CCCCC2)cc1)[C@H](Cc1ccc(O)cc1)NCc1ccccn1.O=C(NCc1ccc(CCCCCCC2CCCCC2)cc1)[C@H](Cc1ccc2ccccc2c1)NCc1ccccn1 |
| InChI | InChI=1S/C38H47N3O.C36H46N4O.C35H53N5O3.C35H45N3O.C34H45N3O2.C31H47N3O.C30H43N3O/c42-38(41-28-32-21-19-31(20-22-32)15-5-2-1-4-12-30-13-6-3-7-14-30)37(40-29-36-18-10-11-25-39-36)27-33-23-24-34-16-8-9-17-35(34)26-33;41-36(35(39-27-32-16-10-11-23-37-32)24-31-26-38-34-18-9-8-17-33(31)34)40-25-30-21-19-29(20-22-30)15-5-2-1-4-12-28-13-6-3-7-14-28;36-32(23-28-18-20-31(41)21-19-28)33(42)24-30(13-8-22-39-35(37)38)34(43)40-25-29-16-14-27(15-17-29)12-5-2-1-4-9-26-10-6-3-7-11-26;39-35(34-24-31-16-8-9-17-32(31)26-38(34)27-33-18-10-11-23-36-33)37-25-30-21-19-29(20-22-30)15-5-2-1-4-12-28-13-6-3-7-14-28;38-32-21-19-29(20-22-32)24-33(36-26-31-14-8-9-23-35-31)34(39)37-25-30-17-15-28(16-18-30)13-5-2-1-4-10-27-11-6-3-7-12-27;1-25(2)22-30(33-24-29-16-10-11-21-32-29)31(35)34-23-28-19-17-27(18-20-28)15-7-4-3-6-12-26-13-8-5-9-14-26;34-30(29-16-10-22-33(29)24-28-15-8-9-21-31-28)32-23-27-19-17-26(18-20-27)14-5-2-1-4-11-25-12-6-3-7-13-25/h8-11,16-26,30,37,40H,1-7,12-15,27-29H2,(H,41,42);8-11,16-23,26,28,35,38-39H,1-7,12-15,24-25,27H2,(H,40,41);14-21,26,30,32,41H,1-13,22-25,36H2,(H,40,43)(H4,37,38,39);8-11,16-23,28,34H,1-7,12-15,24-27H2,(H,37,39);8-9,14-23,27,33,36,38H,1-7,10-13,24-26H2,(H,37,39);10-11,16-21,25-26,30,33H,3-9,12-15,22-24H2,1-2H3,(H,34,35);8-9,15,17-21,25,29H,1-7,10-14,16,22-24H2,(H,32,34)/t37-;35-;30-,32+;34-;33-;30-;29-/m0010000/s1 |
| InChIKey | FYCOPHCTSRHKHM-JWLLRRAQSA-N |
| XLogP | 48.95 |
| TPSA | 499.38 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 103 |
| Heavy Atoms | 273 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3695.39 |
| LogP ≤ 5 | 48.95 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 24 |
| 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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