4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide

C40H45N5O4 — CID 142634477

About 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide

4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide (PubChem CID 142634477) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide
• PubChem CID: 142634477
• Molecular Formula: C40H45N5O4
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.35
• IUPAC Name: 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide
• SMILES: CCCCc1ccc(C(=O)N(Cc2cccc3ccccc23)C[C@@H](NC(=O)Cc2cncn2Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)CC)cc1
• InChI: InChI=1S/C40H45N5O4/c1-4-6-10-30-15-19-33(20-16-30)40(47)43(26-34-13-9-12-32-11-7-8-14-37(32)34)27-38(29(3)5-2)42-39(46)23-36-24-41-28-44(36)25-31-17-21-35(22-18-31)45(48)49/h7-9,11-22,24,28-29,38H,4-6,10,23,25-27H2,1-3H3,(H,42,46)/t29-,38+/m0/s1
• InChIKey: USHHJUAPCVNNLH-SXSCYYOBSA-N
• XLogP: 7.75
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide?

The IUPAC name of 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide (CID 142634477) is 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide.

What is the SMILES notation for 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide?

The canonical SMILES for 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide is CCCCc1ccc(C(=O)N(Cc2cccc3ccccc23)C[C@@H](NC(=O)Cc2cncn2Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)CC)cc1.

What is the InChIKey of 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide?

The InChIKey is USHHJUAPCVNNLH-SXSCYYOBSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-4-6-10-30-15-19-33(20-16-30)40(47)43(26-34-13-9-12-32-11-7-8-14-37(32)34)27-38(29(3)5-2)42-39(46)23-36-24-41-28-44(36)25-31-17-21-35(22-18-31)45(48)49/h7-9,11-22,24,28-29,38H,4-6,10,23,25-27H2,1-3H3,(H,42,46)/t29-,38+/m0/s1.

What are the key properties of 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide?

4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide has a molecular weight of 659.83 g/mol, XLogP of 7.75, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide is sourced from PubChem (CID 142634477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).