(3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide

C40H62N6O8S — CID 59356466

About (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide

(3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide (PubChem CID 59356466) has the molecular formula C40H62N6O8S and a molecular weight of 787.04 g/mol. Its IUPAC name is (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide
• PubChem CID: 59356466
• Molecular Formula: C40H62N6O8S
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.43
• IUPAC Name: (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NS(C)(=O)=O)C3CCCCC3)C(C)(C)C)C[C@H]21)C(=O)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C40H62N6O8S/c1-8-15-31(33(47)38(51)41-24(2)26-16-11-9-12-17-26)42-36(49)29-21-20-28-22-46(23-30(28)29)39(52)34(40(4,5)6)44-37(50)32(27-18-13-10-14-19-27)43-35(48)25(3)45-55(7,53)54/h9,11-12,16-17,24-25,27-32,34,45H,8,10,13-15,18-23H2,1-7H3,(H,41,51)(H,42,49)(H,43,48)(H,44,50)/t24-,25+,28-,29+,30+,31-,32-,34+/m0/s1
• InChIKey: VFZGXRHBCFOZCP-DAKVBENFSA-N
• XLogP: 2.74
• TPSA: 199.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide?

The IUPAC name of (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide (CID 59356466) is (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide.

What is the SMILES notation for (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide?

The canonical SMILES for (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide is CCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NS(C)(=O)=O)C3CCCCC3)C(C)(C)C)C[C@H]21)C(=O)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide?

The InChIKey is VFZGXRHBCFOZCP-DAKVBENFSA-N. The full InChI is InChI=1S/C40H62N6O8S/c1-8-15-31(33(47)38(51)41-24(2)26-16-11-9-12-17-26)42-36(49)29-21-20-28-22-46(23-30(28)29)39(52)34(40(4,5)6)44-37(50)32(27-18-13-10-14-19-27)43-35(48)25(3)45-55(7,53)54/h9,11-12,16-17,24-25,27-32,34,45H,8,10,13-15,18-23H2,1-7H3,(H,41,51)(H,42,49)(H,43,48)(H,44,50)/t24-,25+,28-,29+,30+,31-,32-,34+/m0/s1.

What are the key properties of (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide?

(3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide has a molecular weight of 787.04 g/mol, XLogP of 2.74, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide is sourced from PubChem (CID 59356466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).