(3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H29Cl2N5O3 — CID 175448050

About (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 175448050) has the molecular formula C25H29Cl2N5O3 and a molecular weight of 518.45 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 175448050
• Molecular Formula: C25H29Cl2N5O3
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.16
• IUPAC Name: (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: N#C[C@H](CC1CCNC1=O)NC(=O)[C@@H]1C2CCCC2CN1C(=O)C1CN(c2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C25H29Cl2N5O3/c26-17-4-5-21(20(27)9-17)31-11-16(12-31)25(35)32-13-15-2-1-3-19(15)22(32)24(34)30-18(10-28)8-14-6-7-29-23(14)33/h4-5,9,14-16,18-19,22H,1-3,6-8,11-13H2,(H,29,33)(H,30,34)/t14?,15?,18-,19?,22-/m0/s1
• InChIKey: TTXWITAHQWKNPE-YBQQZYFZSA-N
• XLogP: 2.59
• TPSA: 105.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 175448050) is (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is N#C[C@H](CC1CCNC1=O)NC(=O)[C@@H]1C2CCCC2CN1C(=O)C1CN(c2ccc(Cl)cc2Cl)C1.

What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is TTXWITAHQWKNPE-YBQQZYFZSA-N. The full InChI is InChI=1S/C25H29Cl2N5O3/c26-17-4-5-21(20(27)9-17)31-11-16(12-31)25(35)32-13-15-2-1-3-19(15)22(32)24(34)30-18(10-28)8-14-6-7-29-23(14)33/h4-5,9,14-16,18-19,22H,1-3,6-8,11-13H2,(H,29,33)(H,30,34)/t14?,15?,18-,19?,22-/m0/s1.

What are the key properties of (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 518.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[1-(2,4-dichlorophenyl)azetidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 175448050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).