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

C37H39N5O4 — CID 142634425

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

4-methyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide (PubChem CID 142634425) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 4-methyl-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-methyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide
• PubChem CID: 142634425
• Molecular Formula: C37H39N5O4
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.30
• IUPAC Name: 4-methyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)C(=O)c1ccc(C)cc1)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C37H39N5O4/c1-4-27(3)35(39-36(43)20-33-21-38-25-41(33)22-28-14-18-32(19-15-28)42(45)46)24-40(37(44)30-16-12-26(2)13-17-30)23-31-10-7-9-29-8-5-6-11-34(29)31/h5-19,21,25,27,35H,4,20,22-24H2,1-3H3,(H,39,43)/t27-,35+/m0/s1
• InChIKey: UPWRITQWBQOYAE-JCVFDAPQSA-N
• XLogP: 6.72
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	6.72
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-methyl-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-methyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide (CID 142634425) is 4-methyl-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-methyl-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-methyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide is CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)C(=O)c1ccc(C)cc1)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-methyl-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 UPWRITQWBQOYAE-JCVFDAPQSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-4-27(3)35(39-36(43)20-33-21-38-25-41(33)22-28-14-18-32(19-15-28)42(45)46)24-40(37(44)30-16-12-26(2)13-17-30)23-31-10-7-9-29-8-5-6-11-34(29)31/h5-19,21,25,27,35H,4,20,22-24H2,1-3H3,(H,39,43)/t27-,35+/m0/s1.

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

4-methyl-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 617.75 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-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 142634425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).