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

C35H40N4O5S — CID 74435180

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

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 74435180) has the molecular formula C35H40N4O5S and a molecular weight of 628.80 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 74435180
• Molecular Formula: C35H40N4O5S
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.27
• IUPAC Name: N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: COc1cccc(CNCC(O)C(Cc2ccccc2)NC(=O)c2cc(OC)cc(C(=O)N3CCCC3c3nc(C)cs3)c2)c1
• InChI: InChI=1S/C35H40N4O5S/c1-23-22-45-34(37-23)31-13-8-14-39(31)35(42)27-17-26(18-29(19-27)44-3)33(41)38-30(16-24-9-5-4-6-10-24)32(40)21-36-20-25-11-7-12-28(15-25)43-2/h4-7,9-12,15,17-19,22,30-32,36,40H,8,13-14,16,20-21H2,1-3H3,(H,38,41)
• InChIKey: QZMFCUYOTMBBFH-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 74435180) is N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

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

The canonical SMILES for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is COc1cccc(CNCC(O)C(Cc2ccccc2)NC(=O)c2cc(OC)cc(C(=O)N3CCCC3c3nc(C)cs3)c2)c1.

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

The InChIKey is QZMFCUYOTMBBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5S/c1-23-22-45-34(37-23)31-13-8-14-39(31)35(42)27-17-26(18-29(19-27)44-3)33(41)38-30(16-24-9-5-4-6-10-24)32(40)21-36-20-25-11-7-12-28(15-25)43-2/h4-7,9-12,15,17-19,22,30-32,36,40H,8,13-14,16,20-21H2,1-3H3,(H,38,41).

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

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 628.80 g/mol, XLogP of 4.94, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methoxy-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 74435180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).