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

C31H39Cl2N5O6 — CID 166936291

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

(3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166936291) has the molecular formula C31H39Cl2N5O6 and a molecular weight of 648.59 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166936291
• Molecular Formula: C31H39Cl2N5O6
• Molecular Weight: 648.59 g/mol
• Exact Mass: 647.23
• IUPAC Name: (3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC(C)COCCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
• InChI: InChI=1S/C31H39Cl2N5O6/c1-16(2)15-44-9-8-35-30(42)27(39)24(10-17-6-7-34-28(17)40)37-29(41)26-20-5-3-4-18(20)14-38(26)31(43)25-13-21-22(33)11-19(32)12-23(21)36-25/h11-13,16-18,20,24,26,36H,3-10,14-15H2,1-2H3,(H,34,40)(H,35,42)(H,37,41)/t17-,18-,20-,24?,26-/m0/s1
• InChIKey: DFMLWVVZAVWACY-HRNHSCRRSA-N
• XLogP: 3.08
• TPSA: 149.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166936291) is (3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

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

The canonical SMILES for (3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)COCCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.

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

The InChIKey is DFMLWVVZAVWACY-HRNHSCRRSA-N. The full InChI is InChI=1S/C31H39Cl2N5O6/c1-16(2)15-44-9-8-35-30(42)27(39)24(10-17-6-7-34-28(17)40)37-29(41)26-20-5-3-4-18(20)14-38(26)31(43)25-13-21-22(33)11-19(32)12-23(21)36-25/h11-13,16-18,20,24,26,36H,3-10,14-15H2,1-2H3,(H,34,40)(H,35,42)(H,37,41)/t17-,18-,20-,24?,26-/m0/s1.

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

(3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 648.59 g/mol, XLogP of 3.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-[2-(2-methylpropoxy)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166936291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).