(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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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

C105H149F4N13O12 — CID 161132911

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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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 161132911) has the molecular formula C105H149F4N13O12 and a molecular weight of 1861.42 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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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: 161132911
• Molecular Formula: C105H149F4N13O12
• Molecular Weight: 1861.42 g/mol
• Exact Mass: 1860.14
• 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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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]3CCCc4ccccc43)CN2C1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)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.C33H48F2N4O4.C28H43N3O2/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;1-4-21(3)30(40)37-29(23-13-15-33(34,35)16-14-23)32(42)39-18-24-17-25(43-5-2)19-38(24)20-28(39)31(41)36-27-12-8-10-22-9-6-7-11-26(22)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/h10-13,15-16,23-25,28-31,36,47-49,53-54H,7-9,14,17-22H2,1-6H3,(H,50,56);6-7,9,11,21,23-25,27-29H,4-5,8,10,12-20H2,1-3H3,(H,36,41)(H,37,40);4,6-7,10-11,21,23-26H,3,5,8-9,12-20H2,1-2H3,(H,29,32)/t23-,24+,25-,28+,29+,30+,31+,36+;21-,24-,25-,27-,28+,29+;21-,23-,25-,26+/m111/s1
• InChIKey: UMKSZXBQNGOIIS-ONCFVBQKSA-N
• XLogP: 13.63
• TPSA: 314.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1861.42
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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 161132911) 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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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]3CCCc4ccccc43)CN2C1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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 UMKSZXBQNGOIIS-ONCFVBQKSA-N. The full InChI is InChI=1S/C44H58F2N6O6.C33H48F2N4O4.C28H43N3O2/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;1-4-21(3)30(40)37-29(23-13-15-33(34,35)16-14-23)32(42)39-18-24-17-25(43-5-2)19-38(24)20-28(39)31(41)36-27-12-8-10-22-9-6-7-11-26(22)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/h10-13,15-16,23-25,28-31,36,47-49,53-54H,7-9,14,17-22H2,1-6H3,(H,50,56);6-7,9,11,21,23-25,27-29H,4-5,8,10,12-20H2,1-3H3,(H,36,41)(H,37,40);4,6-7,10-11,21,23-26H,3,5,8-9,12-20H2,1-2H3,(H,29,32)/t23-,24+,25-,28+,29+,30+,31+,36+;21-,24-,25-,27-,28+,29+;21-,23-,25-,26+/m111/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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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 1861.42 g/mol, XLogP of 13.63, 33 rotatable bonds, 9 hydrogen bond donors, and 15 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]-7-ethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;(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 161132911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).