(3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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

C31H34ClFN4O6 — CID 167430272

About (3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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 167430272) has the molecular formula C31H34ClFN4O6 and a molecular weight of 613.09 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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: 167430272
• Molecular Formula: C31H34ClFN4O6
• Molecular Weight: 613.09 g/mol
• Exact Mass: 612.22
• IUPAC Name: (3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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: CNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(-c2ccc(F)cc2)c(Cl)c1
• InChI: InChI=1S/C31H34ClFN4O6/c1-34-31(42)28(39)25(13-18-11-12-35-29(18)40)36-30(41)27-23-4-2-3-19(23)15-37(27)26(38)16-43-21-9-10-22(24(32)14-21)17-5-7-20(33)8-6-17/h5-10,14,18-19,23,25,27H,2-4,11-13,15-16H2,1H3,(H,34,42)(H,35,40)(H,36,41)/t18-,19-,23-,25-,27-/m0/s1
• InChIKey: BPWXEWXSHWZCBJ-MJTVBGHASA-N
• XLogP: 2.48
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.09
LogP ≤ 5	2.48
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)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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 167430272) is (3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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 CNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(-c2ccc(F)cc2)c(Cl)c1.

What is the InChIKey of (3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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 BPWXEWXSHWZCBJ-MJTVBGHASA-N. The full InChI is InChI=1S/C31H34ClFN4O6/c1-34-31(42)28(39)25(13-18-11-12-35-29(18)40)36-30(41)27-23-4-2-3-19(23)15-37(27)26(38)16-43-21-9-10-22(24(32)14-21)17-5-7-20(33)8-6-17/h5-10,14,18-19,23,25,27H,2-4,11-13,15-16H2,1H3,(H,34,42)(H,35,40)(H,36,41)/t18-,19-,23-,25-,27-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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 613.09 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-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 167430272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).