(2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
C158H217F4N19O19S2 — CID 160693050
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)CC)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1.CC[C@H](C)C(=O)NC(C(=O)N1CCC[C@@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12
InChIInChI=1S/C44H58F2N6O6.C32H46F2N4O5.C28H43N3O2.2C27H35N3O3S/c1-7-23(4)42(56)50-36(9-3)44(58)52-22-31(54)18-29(52)20-35-33-13-11-27(46)16-38(33)49-41(35)40-34(32-12-10-26(45)15-37(32)48-40)19-28-17-30(53)21-51(28)43(57)25(8-2)14-39(55)24(5)47-6;1-4-20(3)29(39)36-28(21-10-13-32(33,34)14-11-21)31(41)38-17-22-16-23(42-5-2)18-37(22)19-26(38)30(40)35-25-12-15-43-27-9-7-6-8-24(25)27;1-3-21(2)27(32)29-26(24-12-8-5-9-13-24)28(33)31-19-16-23-15-18-30(20-25(23)31)17-14-22-10-6-4-7-11-22;2*1-3-18(2)25(32)29-23(19-11-6-4-7-12-19)27(33)30-16-10-15-22(30)26-28-21(17-34-26)24(31)20-13-8-5-9-14-20/h10-13,15-16,23-25,28-31,36,47-49,53-54H,7-9,14,17-22H2,1-6H3,(H,50,56);6-9,20-23,25-26,28H,4-5,10-19H2,1-3H3,(H,35,40)(H,36,39);4,6-7,10-11,21,23-26H,3,5,8-9,12-20H2,1-2H3,(H,29,32);2*5,8-9,13-14,17-19,22-23H,3-4,6-7,10-12,15-16H2,1-2H3,(H,29,32)/t23-,24+,25-,28+,29+,30+,31+,36+;20-,22-,23-,25-,26+,28+;21-,23-,25-,26+;18-,22?,23+;18-,22+,23?/m11110/s1
InChIKeyRPQPHNRFQWRKAF-GJBPFUHLSA-N
MW2826.71 g/mol
LogP23.37
Rot. Bonds49
About (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
(2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 160693050) has the molecular formula C158H217F4N19O19S2 and a molecular weight of 2826.71 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide.
Molecular Properties
| Compound Name | (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide |
|---|---|
| PubChem CID | 160693050 |
| Molecular Formula | C158H217F4N19O19S2 |
| Molecular Weight | 2826.71 g/mol |
| Exact Mass | 2824.60 |
| IUPAC Name | (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide |
| SMILES | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)CC)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1.CC[C@H](C)C(=O)NC(C(=O)N1CCC[C@@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12 |
| InChI | InChI=1S/C44H58F2N6O6.C32H46F2N4O5.C28H43N3O2.2C27H35N3O3S/c1-7-23(4)42(56)50-36(9-3)44(58)52-22-31(54)18-29(52)20-35-33-13-11-27(46)16-38(33)49-41(35)40-34(32-12-10-26(45)15-37(32)48-40)19-28-17-30(53)21-51(28)43(57)25(8-2)14-39(55)24(5)47-6;1-4-20(3)29(39)36-28(21-10-13-32(33,34)14-11-21)31(41)38-17-22-16-23(42-5-2)18-37(22)19-26(38)30(40)35-25-12-15-43-27-9-7-6-8-24(25)27;1-3-21(2)27(32)29-26(24-12-8-5-9-13-24)28(33)31-19-16-23-15-18-30(20-25(23)31)17-14-22-10-6-4-7-11-22;2*1-3-18(2)25(32)29-23(19-11-6-4-7-12-19)27(33)30-16-10-15-22(30)26-28-21(17-34-26)24(31)20-13-8-5-9-14-20/h10-13,15-16,23-25,28-31,36,47-49,53-54H,7-9,14,17-22H2,1-6H3,(H,50,56);6-9,20-23,25-26,28H,4-5,10-19H2,1-3H3,(H,35,40)(H,36,39);4,6-7,10-11,21,23-26H,3,5,8-9,12-20H2,1-2H3,(H,29,32);2*5,8-9,13-14,17-19,22-23H,3-4,6-7,10-12,15-16H2,1-2H3,(H,29,32)/t23-,24+,25-,28+,29+,30+,31+,36+;20-,22-,23-,25-,26+,28+;21-,23-,25-,26+;18-,22?,23+;18-,22+,23?/m11110/s1 |
| InChIKey | RPQPHNRFQWRKAF-GJBPFUHLSA-N |
| XLogP | 23.37 |
| TPSA | 482.46 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 202 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2826.71 |
| LogP ≤ 5 | 23.37 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide (CID 160693050) is (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide is CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)CC)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1.CC[C@H](C)C(=O)NC(C(=O)N1CCC[C@@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12.
What is the InChIKey of (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide?
The InChIKey is RPQPHNRFQWRKAF-GJBPFUHLSA-N. The full InChI is InChI=1S/C44H58F2N6O6.C32H46F2N4O5.C28H43N3O2.2C27H35N3O3S/c1-7-23(4)42(56)50-36(9-3)44(58)52-22-31(54)18-29(52)20-35-33-13-11-27(46)16-38(33)49-41(35)40-34(32-12-10-26(45)15-37(32)48-40)19-28-17-30(53)21-51(28)43(57)25(8-2)14-39(55)24(5)47-6;1-4-20(3)29(39)36-28(21-10-13-32(33,34)14-11-21)31(41)38-17-22-16-23(42-5-2)18-37(22)19-26(38)30(40)35-25-12-15-43-27-9-7-6-8-24(25)27;1-3-21(2)27(32)29-26(24-12-8-5-9-13-24)28(33)31-19-16-23-15-18-30(20-25(23)31)17-14-22-10-6-4-7-11-22;2*1-3-18(2)25(32)29-23(19-11-6-4-7-12-19)27(33)30-16-10-15-22(30)26-28-21(17-34-26)24(31)20-13-8-5-9-14-20/h10-13,15-16,23-25,28-31,36,47-49,53-54H,7-9,14,17-22H2,1-6H3,(H,50,56);6-9,20-23,25-26,28H,4-5,10-19H2,1-3H3,(H,35,40)(H,36,39);4,6-7,10-11,21,23-26H,3,5,8-9,12-20H2,1-2H3,(H,29,32);2*5,8-9,13-14,17-19,22-23H,3-4,6-7,10-12,15-16H2,1-2H3,(H,29,32)/t23-,24+,25-,28+,29+,30+,31+,36+;20-,22-,23-,25-,26+,28+;21-,23-,25-,26+;18-,22?,23+;18-,22+,23?/m11110/s1.
What are the key properties of (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide?
(2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 2826.71 g/mol, XLogP of 23.37, 49 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(2R)-N-[(1S)-2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2S)-N-[2-[(2R)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 160693050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 160693050 — identifiers, structure, computed properties (public domain)
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