N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

C33H41N3O5 — CID 74435352

About N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (PubChem CID 74435352) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
• PubChem CID: 74435352
• Molecular Formula: C33H41N3O5
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.30
• IUPAC Name: N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
• SMILES: COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C33H41N3O5/c1-23-15-26(19-27(16-23)33(39)36-14-8-12-28(36)22-40-2)32(38)35-30(18-24-9-5-4-6-10-24)31(37)21-34-20-25-11-7-13-29(17-25)41-3/h4-7,9-11,13,15-17,19,28,30-31,34,37H,8,12,14,18,20-22H2,1-3H3,(H,35,38)
• InChIKey: MCFTWEPUCJRLLF-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The IUPAC name of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (CID 74435352) is N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

What is the SMILES notation for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The canonical SMILES for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(OC)c2)c1.

What is the InChIKey of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The InChIKey is MCFTWEPUCJRLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-23-15-26(19-27(16-23)33(39)36-14-8-12-28(36)22-40-2)32(38)35-30(18-24-9-5-4-6-10-24)31(37)21-34-20-25-11-7-13-29(17-25)41-3/h4-7,9-11,13,15-17,19,28,30-31,34,37H,8,12,14,18,20-22H2,1-3H3,(H,35,38).

What are the key properties of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide has a molecular weight of 559.71 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is sourced from PubChem (CID 74435352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).