N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C34H37ClN4O3S — CID 70268842

About N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 70268842) has the molecular formula C34H37ClN4O3S and a molecular weight of 617.22 g/mol. Its IUPAC name is N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 70268842
• Molecular Formula: C34H37ClN4O3S
• Molecular Weight: 617.22 g/mol
• Exact Mass: 616.23
• IUPAC Name: N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: COc1cc(C(=O)N[C@H](CCNCc2cccc(Cl)c2)Cc2ccccc2)cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)c1
• InChI: InChI=1S/C34H37ClN4O3S/c1-23-22-43-33(37-23)31-12-7-15-39(31)34(41)27-18-26(19-30(20-27)42-2)32(40)38-29(17-24-8-4-3-5-9-24)13-14-36-21-25-10-6-11-28(35)16-25/h3-6,8-11,16,18-20,22,29,31,36H,7,12-15,17,21H2,1-2H3,(H,38,40)/t29-,31-/m1/s1
• InChIKey: UDNUFNVHEZPSBW-BVRKHOPBSA-N
• XLogP: 6.61
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.22
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 70268842) is N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is COc1cc(C(=O)N[C@H](CCNCc2cccc(Cl)c2)Cc2ccccc2)cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)c1.

What is the InChIKey of N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is UDNUFNVHEZPSBW-BVRKHOPBSA-N. The full InChI is InChI=1S/C34H37ClN4O3S/c1-23-22-43-33(37-23)31-12-7-15-39(31)34(41)27-18-26(19-30(20-27)42-2)32(40)38-29(17-24-8-4-3-5-9-24)13-14-36-21-25-10-6-11-28(35)16-25/h3-6,8-11,16,18-20,22,29,31,36H,7,12-15,17,21H2,1-2H3,(H,38,40)/t29-,31-/m1/s1.

What are the key properties of N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 617.22 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[(3-chlorophenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 70268842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).