N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide

C37H47N5O3 — CID 23884113

About N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 23884113) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 23884113
• Molecular Formula: C37H47N5O3
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.37
• IUPAC Name: N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: CCCCN(C)c1ccc(-c2cccc(CN(Cc3cccc(CN)c3)C(=O)CC(C)(C)C)c2)cc1NC(=O)c1cc(C)on1
• InChI: InChI=1S/C37H47N5O3/c1-7-8-17-41(6)34-16-15-31(21-32(34)39-36(44)33-18-26(2)45-40-33)30-14-10-13-29(20-30)25-42(35(43)22-37(3,4)5)24-28-12-9-11-27(19-28)23-38/h9-16,18-21H,7-8,17,22-25,38H2,1-6H3,(H,39,44)
• InChIKey: IRFKZIUDHQVPOO-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 104.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 23884113) is N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide is CCCCN(C)c1ccc(-c2cccc(CN(Cc3cccc(CN)c3)C(=O)CC(C)(C)C)c2)cc1NC(=O)c1cc(C)on1.

What is the InChIKey of N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is IRFKZIUDHQVPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-7-8-17-41(6)34-16-15-31(21-32(34)39-36(44)33-18-26(2)45-40-33)30-14-10-13-29(20-30)25-42(35(43)22-37(3,4)5)24-28-12-9-11-27(19-28)23-38/h9-16,18-21H,7-8,17,22-25,38H2,1-6H3,(H,39,44).

What are the key properties of N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 609.82 g/mol, XLogP of 7.56, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[[3-(aminomethyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23884113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).