(3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C30H36F2N4O6 — CID 163836752

About (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163836752) has the molecular formula C30H36F2N4O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 163836752
• Molecular Formula: C30H36F2N4O6
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.26
• IUPAC Name: (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)C(=O)NCC(C)(F)F)cc12
• InChI: InChI=1S/C30H36F2N4O6/c1-30(31,32)15-33-28(40)26(38)21(12-16-6-4-10-23(16)37)35-27(39)25-18-8-3-7-17(18)14-36(25)29(41)22-13-19-20(34-22)9-5-11-24(19)42-2/h5,9,11,13,16-18,21,25,34H,3-4,6-8,10,12,14-15H2,1-2H3,(H,33,40)(H,35,39)/t16-,17-,18-,21-,25-/m0/s1
• InChIKey: YKAITQDKMVTFJZ-TXQBVOROSA-N
• XLogP: 3.00
• TPSA: 137.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163836752) is (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)C(=O)NCC(C)(F)F)cc12.

What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is YKAITQDKMVTFJZ-TXQBVOROSA-N. The full InChI is InChI=1S/C30H36F2N4O6/c1-30(31,32)15-33-28(40)26(38)21(12-16-6-4-10-23(16)37)35-27(39)25-18-8-3-7-17(18)14-36(25)29(41)22-13-19-20(34-22)9-5-11-24(19)42-2/h5,9,11,13,16-18,21,25,34H,3-4,6-8,10,12,14-15H2,1-2H3,(H,33,40)(H,35,39)/t16-,17-,18-,21-,25-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 586.64 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163836752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).