Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
C177H191F8N21O31 — CID 159660810
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ccc2nc(NC(=O)[C@H]3C[C@H](OCc4ccccc4)CN3)ccc21.COc1ccc(C2(C(=O)N3CC(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ccc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CC(=O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.O=C(O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H42F2N4O6.C31H36F2N4O6.C31H34F2N4O6.C27H25NO5.C26H26F2N4O4.C24H28N4O4/c1-36(2,3)50-35(47)43-21-16-29-30(43)14-15-32(41-29)42-33(45)31-22-28(49-24-25-8-6-5-7-9-25)23-44(31)34(46)37(17-19-38(39,40)20-18-37)26-10-12-27(48-4)13-11-26;2*1-29(2,3)43-28(41)36-16-11-22-23(36)9-10-25(34-22)35-26(39)24-17-20(38)18-37(24)27(40)30(12-14-31(32,33)15-13-30)19-5-7-21(42-4)8-6-19;29-26(30)25-14-19(32-16-18-8-2-1-3-9-18)15-28(25)27(31)33-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24;1-36-18-4-2-16(3-5-18)25(9-11-26(27,28)12-10-25)24(35)32-15-17(33)14-21(32)23(34)31-22-7-6-19-20(30-22)8-13-29-19;1-24(2,3)32-23(30)28-12-11-18-20(28)9-10-21(26-18)27-22(29)19-13-17(14-25-19)31-15-16-7-5-4-6-8-16/h5-16,21,28,31H,17-20,22-24H2,1-4H3,(H,41,42,45);5-11,16,20,24,38H,12-15,17-18H2,1-4H3,(H,34,35,39);5-11,16,24H,12-15,17-18H2,1-4H3,(H,34,35,39);1-13,19,24-25H,14-17H2,(H,29,30);2-8,13,21,29H,9-12,14-15H2,1H3,(H,30,31,34);4-12,17,19,25H,13-15H2,1-3H3,(H,26,27,29)/t28-,31+;20-,24+;24-;19-,25+;21-;17-,19+/m001010/s1
InChIKeyMSTWAMAKHINJSD-GXMGWHRCSA-N
MW3260.57 g/mol
LogP29.27
Rot. Bonds34
About Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 159660810) has the molecular formula C177H191F8N21O31 and a molecular weight of 3260.57 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 159660810 |
| Molecular Formula | C177H191F8N21O31 |
| Molecular Weight | 3260.57 g/mol |
| Exact Mass | 3258.39 |
| IUPAC Name | tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid |
| SMILES | CC(C)(C)OC(=O)n1ccc2nc(NC(=O)[C@H]3C[C@H](OCc4ccccc4)CN3)ccc21.COc1ccc(C2(C(=O)N3CC(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ccc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CC(=O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.O=C(O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 |
| InChI | InChI=1S/C38H42F2N4O6.C31H36F2N4O6.C31H34F2N4O6.C27H25NO5.C26H26F2N4O4.C24H28N4O4/c1-36(2,3)50-35(47)43-21-16-29-30(43)14-15-32(41-29)42-33(45)31-22-28(49-24-25-8-6-5-7-9-25)23-44(31)34(46)37(17-19-38(39,40)20-18-37)26-10-12-27(48-4)13-11-26;2*1-29(2,3)43-28(41)36-16-11-22-23(36)9-10-25(34-22)35-26(39)24-17-20(38)18-37(24)27(40)30(12-14-31(32,33)15-13-30)19-5-7-21(42-4)8-6-19;29-26(30)25-14-19(32-16-18-8-2-1-3-9-18)15-28(25)27(31)33-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24;1-36-18-4-2-16(3-5-18)25(9-11-26(27,28)12-10-25)24(35)32-15-17(33)14-21(32)23(34)31-22-7-6-19-20(30-22)8-13-29-19;1-24(2,3)32-23(30)28-12-11-18-20(28)9-10-21(26-18)27-22(29)19-13-17(14-25-19)31-15-16-7-5-4-6-8-16/h5-16,21,28,31H,17-20,22-24H2,1-4H3,(H,41,42,45);5-11,16,20,24,38H,12-15,17-18H2,1-4H3,(H,34,35,39);5-11,16,24H,12-15,17-18H2,1-4H3,(H,34,35,39);1-13,19,24-25H,14-17H2,(H,29,30);2-8,13,21,29H,9-12,14-15H2,1H3,(H,30,31,34);4-12,17,19,25H,13-15H2,1-3H3,(H,26,27,29)/t28-,31+;20-,24+;24-;19-,25+;21-;17-,19+/m001010/s1 |
| InChIKey | MSTWAMAKHINJSD-GXMGWHRCSA-N |
| XLogP | 29.27 |
| TPSA | 629.75 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 237 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3260.57 |
| LogP ≤ 5 | 29.27 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 40 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 159660810) is tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)n1ccc2nc(NC(=O)[C@H]3C[C@H](OCc4ccccc4)CN3)ccc21.COc1ccc(C2(C(=O)N3CC(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ccc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CC(=O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.O=C(O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is MSTWAMAKHINJSD-GXMGWHRCSA-N. The full InChI is InChI=1S/C38H42F2N4O6.C31H36F2N4O6.C31H34F2N4O6.C27H25NO5.C26H26F2N4O4.C24H28N4O4/c1-36(2,3)50-35(47)43-21-16-29-30(43)14-15-32(41-29)42-33(45)31-22-28(49-24-25-8-6-5-7-9-25)23-44(31)34(46)37(17-19-38(39,40)20-18-37)26-10-12-27(48-4)13-11-26;2*1-29(2,3)43-28(41)36-16-11-22-23(36)9-10-25(34-22)35-26(39)24-17-20(38)18-37(24)27(40)30(12-14-31(32,33)15-13-30)19-5-7-21(42-4)8-6-19;29-26(30)25-14-19(32-16-18-8-2-1-3-9-18)15-28(25)27(31)33-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24;1-36-18-4-2-16(3-5-18)25(9-11-26(27,28)12-10-25)24(35)32-15-17(33)14-21(32)23(34)31-22-7-6-19-20(30-22)8-13-29-19;1-24(2,3)32-23(30)28-12-11-18-20(28)9-10-21(26-18)27-22(29)19-13-17(14-25-19)31-15-16-7-5-4-6-8-16/h5-16,21,28,31H,17-20,22-24H2,1-4H3,(H,41,42,45);5-11,16,20,24,38H,12-15,17-18H2,1-4H3,(H,34,35,39);5-11,16,24H,12-15,17-18H2,1-4H3,(H,34,35,39);1-13,19,24-25H,14-17H2,(H,29,30);2-8,13,21,29H,9-12,14-15H2,1H3,(H,30,31,34);4-12,17,19,25H,13-15H2,1-3H3,(H,26,27,29)/t28-,31+;20-,24+;24-;19-,25+;21-;17-,19+/m001010/s1.
What are the key properties of Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid?
Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 3260.57 g/mol, XLogP of 29.27, 34 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4S)-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-oxo-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159660810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159660810 — identifiers, structure, computed properties (public domain)
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