(2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C32H31N3O3 — CID 129159143

About (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 129159143) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 129159143
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• SMILES: O=C(CC1CC1)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1
• InChI: InChI=1S/C32H31N3O3/c36-30(21-26-10-11-26)33-27-16-12-23(13-17-27)8-9-24-14-18-28(19-15-24)34-32(38)29-7-4-20-35(29)31(37)22-25-5-2-1-3-6-25/h1-3,5-6,12-19,26,29H,4,7,10-11,20-22H2,(H,33,36)(H,34,38)/t29-/m0/s1
• InChIKey: SVQWVAYJVLZAKM-LJAQVGFWSA-N
• XLogP: 5.00
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 129159143) is (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(CC1CC1)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1.

What is the InChIKey of (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is SVQWVAYJVLZAKM-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31N3O3/c36-30(21-26-10-11-26)33-27-16-12-23(13-17-27)8-9-24-14-18-28(19-15-24)34-32(38)29-7-4-20-35(29)31(37)22-25-5-2-1-3-6-25/h1-3,5-6,12-19,26,29H,4,7,10-11,20-22H2,(H,33,36)(H,34,38)/t29-/m0/s1.

What are the key properties of (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129159143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).