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

C32H36ClFN4O6 — CID 167430351

About (3S,3aS,6aR)-2-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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 167430351) has the molecular formula C32H36ClFN4O6 and a molecular weight of 627.11 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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: 167430351
• Molecular Formula: C32H36ClFN4O6
• Molecular Weight: 627.11 g/mol
• Exact Mass: 626.23
• IUPAC Name: (3S,3aS,6aR)-2-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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: CCNC(=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)cc1Cl
• InChI: InChI=1S/C32H36ClFN4O6/c1-2-35-32(43)29(40)25(15-20-12-13-36-30(20)41)37-31(42)28-23-5-3-4-21(23)16-38(28)27(39)17-44-26-11-8-19(14-24(26)33)18-6-9-22(34)10-7-18/h6-11,14,20-21,23,25,28H,2-5,12-13,15-17H2,1H3,(H,35,43)(H,36,41)(H,37,42)/t20-,21-,23-,25-,28-/m0/s1
• InChIKey: AYROWYLPFNAKJU-PZBWLMLZSA-N
• XLogP: 2.87
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.11
LogP ≤ 5	2.87
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-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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 167430351) is (3S,3aS,6aR)-2-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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 CCNC(=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)cc1Cl.

What is the InChIKey of (3S,3aS,6aR)-2-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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 AYROWYLPFNAKJU-PZBWLMLZSA-N. The full InChI is InChI=1S/C32H36ClFN4O6/c1-2-35-32(43)29(40)25(15-20-12-13-36-30(20)41)37-31(42)28-23-5-3-4-21(23)16-38(28)27(39)17-44-26-11-8-19(14-24(26)33)18-6-9-22(34)10-7-18/h6-11,14,20-21,23,25,28H,2-5,12-13,15-17H2,1H3,(H,35,43)(H,36,41)(H,37,42)/t20-,21-,23-,25-,28-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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-[2-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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 627.11 g/mol, XLogP of 2.87, 11 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-[2-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(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 167430351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).