(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide

C39H36ClN5O4 — CID 129159177

About (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide (PubChem CID 129159177) has the molecular formula C39H36ClN5O4 and a molecular weight of 674.20 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 129159177
• Molecular Formula: C39H36ClN5O4
• Molecular Weight: 674.20 g/mol
• Exact Mass: 673.25
• IUPAC Name: (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3nc(Cl)cc4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)CC1CC1
• InChI: InChI=1S/C39H36ClN5O4/c40-34-24-28-5-1-2-6-31(28)36(43-34)39(49)45-22-4-8-33(45)38(48)42-30-19-15-26(16-20-30)10-9-25-13-17-29(18-14-25)41-37(47)32-7-3-21-44(32)35(46)23-27-11-12-27/h1-2,5-6,13-20,24,27,32-33H,3-4,7-8,11-12,21-23H2,(H,41,47)(H,42,48)/t32-,33-/m0/s1
• InChIKey: RGNMRLBFQVFEFS-LQJZCPKCSA-N
• XLogP: 6.26
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.20
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide (CID 129159177) is (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3nc(Cl)cc4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)CC1CC1.

What is the InChIKey of (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is RGNMRLBFQVFEFS-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H36ClN5O4/c40-34-24-28-5-1-2-6-31(28)36(43-34)39(49)45-22-4-8-33(45)38(48)42-30-19-15-26(16-20-30)10-9-25-13-17-29(18-14-25)41-37(47)32-7-3-21-44(32)35(46)23-27-11-12-27/h1-2,5-6,13-20,24,27,32-33H,3-4,7-8,11-12,21-23H2,(H,41,47)(H,42,48)/t32-,33-/m0/s1.

What are the key properties of (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 674.20 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129159177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).