(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
C163H206N24O33 — CID 158044061
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
SMILESCOc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.Cc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChIInChI=1S/C41H52N6O9.2C41H52N6O8.C40H50N6O8/c1-25-19-34-41(54)56-24-31(44-36(49)30(21-27-11-5-4-6-12-27)43-35(48)22-28-13-9-14-29(20-28)55-3)39(52)46-18-10-16-33(46)40(53)45-17-8-7-15-32(45)37(50)42-26(2)38(51)47(34)23-25;1-25-11-9-14-29(19-25)22-35(48)43-30(21-28-12-5-4-6-13-28)36(49)44-31-24-55-41(54)34-20-26(2)23-47(34)38(51)27(3)42-37(50)32-15-7-8-17-45(32)40(53)33-16-10-18-46(33)39(31)52;1-25-14-16-29(17-15-25)22-35(48)43-30(21-28-10-5-4-6-11-28)36(49)44-31-24-55-41(54)34-20-26(2)23-47(34)38(51)27(3)42-37(50)32-12-7-8-18-45(32)40(53)33-13-9-19-46(33)39(31)52;1-25-20-33-40(53)54-24-30(43-35(48)29(21-27-12-5-3-6-13-27)42-34(47)22-28-14-7-4-8-15-28)38(51)45-19-11-17-32(45)39(52)44-18-10-9-16-31(44)36(49)41-26(2)37(50)46(33)23-25/h4-6,9,11-14,20,25-26,30-34H,7-8,10,15-19,21-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);4-6,9,11-14,19,26-27,30-34H,7-8,10,15-18,20-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);4-6,10-11,14-17,26-27,30-34H,7-9,12-13,18-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);3-8,12-15,25-26,29-33H,9-11,16-24H2,1-2H3,(H,41,49)(H,42,47)(H,43,48)/t25-,26+,30+,31+,32+,33+,34+;2*26-,27+,30+,31+,32+,33+,34+;25-,26+,29+,30+,31+,32+,33+/m1111/s1
InChIKeyFIRRDAYPTDWHLJ-QWRAUEHSSA-N
MW3029.58 g/mol
LogP5.07
Rot. Bonds29
About (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide (PubChem CID 158044061) has the molecular formula C163H206N24O33 and a molecular weight of 3029.58 g/mol. Its IUPAC name is (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide.
Molecular Properties
| Compound Name | (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide |
|---|---|
| PubChem CID | 158044061 |
| Molecular Formula | C163H206N24O33 |
| Molecular Weight | 3029.58 g/mol |
| Exact Mass | 3027.52 |
| IUPAC Name | (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide |
| SMILES | COc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.Cc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1 |
| InChI | InChI=1S/C41H52N6O9.2C41H52N6O8.C40H50N6O8/c1-25-19-34-41(54)56-24-31(44-36(49)30(21-27-11-5-4-6-12-27)43-35(48)22-28-13-9-14-29(20-28)55-3)39(52)46-18-10-16-33(46)40(53)45-17-8-7-15-32(45)37(50)42-26(2)38(51)47(34)23-25;1-25-11-9-14-29(19-25)22-35(48)43-30(21-28-12-5-4-6-13-28)36(49)44-31-24-55-41(54)34-20-26(2)23-47(34)38(51)27(3)42-37(50)32-15-7-8-17-45(32)40(53)33-16-10-18-46(33)39(31)52;1-25-14-16-29(17-15-25)22-35(48)43-30(21-28-10-5-4-6-11-28)36(49)44-31-24-55-41(54)34-20-26(2)23-47(34)38(51)27(3)42-37(50)32-12-7-8-18-45(32)40(53)33-13-9-19-46(33)39(31)52;1-25-20-33-40(53)54-24-30(43-35(48)29(21-27-12-5-3-6-13-27)42-34(47)22-28-14-7-4-8-15-28)38(51)45-19-11-17-32(45)39(52)44-18-10-9-16-31(44)36(49)41-26(2)37(50)46(33)23-25/h4-6,9,11-14,20,25-26,30-34H,7-8,10,15-19,21-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);4-6,9,11-14,19,26-27,30-34H,7-8,10,15-18,20-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);4-6,10-11,14-17,26-27,30-34H,7-9,12-13,18-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);3-8,12-15,25-26,29-33H,9-11,16-24H2,1-2H3,(H,41,49)(H,42,47)(H,43,48)/t25-,26+,30+,31+,32+,33+,34+;2*26-,27+,30+,31+,32+,33+,34+;25-,26+,29+,30+,31+,32+,33+/m1111/s1 |
| InChIKey | FIRRDAYPTDWHLJ-QWRAUEHSSA-N |
| XLogP | 5.07 |
| TPSA | 707.35 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 220 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3029.58 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide (CID 158044061) is (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide is COc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.Cc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.
What is the InChIKey of (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide?
The InChIKey is FIRRDAYPTDWHLJ-QWRAUEHSSA-N. The full InChI is InChI=1S/C41H52N6O9.2C41H52N6O8.C40H50N6O8/c1-25-19-34-41(54)56-24-31(44-36(49)30(21-27-11-5-4-6-12-27)43-35(48)22-28-13-9-14-29(20-28)55-3)39(52)46-18-10-16-33(46)40(53)45-17-8-7-15-32(45)37(50)42-26(2)38(51)47(34)23-25;1-25-11-9-14-29(19-25)22-35(48)43-30(21-28-12-5-4-6-13-28)36(49)44-31-24-55-41(54)34-20-26(2)23-47(34)38(51)27(3)42-37(50)32-15-7-8-17-45(32)40(53)33-16-10-18-46(33)39(31)52;1-25-14-16-29(17-15-25)22-35(48)43-30(21-28-10-5-4-6-11-28)36(49)44-31-24-55-41(54)34-20-26(2)23-47(34)38(51)27(3)42-37(50)32-12-7-8-18-45(32)40(53)33-13-9-19-46(33)39(31)52;1-25-20-33-40(53)54-24-30(43-35(48)29(21-27-12-5-3-6-13-27)42-34(47)22-28-14-7-4-8-15-28)38(51)45-19-11-17-32(45)39(52)44-18-10-9-16-31(44)36(49)41-26(2)37(50)46(33)23-25/h4-6,9,11-14,20,25-26,30-34H,7-8,10,15-19,21-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);4-6,9,11-14,19,26-27,30-34H,7-8,10,15-18,20-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);4-6,10-11,14-17,26-27,30-34H,7-9,12-13,18-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49);3-8,12-15,25-26,29-33H,9-11,16-24H2,1-2H3,(H,41,49)(H,42,47)(H,43,48)/t25-,26+,30+,31+,32+,33+,34+;2*26-,27+,30+,31+,32+,33+,34+;25-,26+,29+,30+,31+,32+,33+/m1111/s1.
What are the key properties of (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide?
(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide has a molecular weight of 3029.58 g/mol, XLogP of 5.07, 29 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 158044061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158044061 — identifiers, structure, computed properties (public domain)
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