2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide

C34H37N7O — CID 54270692

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide (PubChem CID 54270692) has the molecular formula C34H37N7O and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide
• PubChem CID: 54270692
• Molecular Formula: C34H37N7O
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.31
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1ncc[nH]1)c1cccc2ccccc12)N(C)C(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C34H37N7O/c1-4-25(2)32(22-40(23-33-37-16-17-38-33)31-11-7-9-28-8-5-6-10-30(28)31)39(3)34(42)18-29-20-36-24-41(29)21-27-14-12-26(19-35)13-15-27/h5-17,20,24-25,32H,4,18,21-23H2,1-3H3,(H,37,38)/t25-,32+/m0/s1
• InChIKey: RJWURVSHVNHSHA-ZOYWYXQUSA-N
• XLogP: 5.80
• TPSA: 93.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide (CID 54270692) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide is CC[C@H](C)[C@@H](CN(Cc1ncc[nH]1)c1cccc2ccccc12)N(C)C(=O)Cc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide?

The InChIKey is RJWURVSHVNHSHA-ZOYWYXQUSA-N. The full InChI is InChI=1S/C34H37N7O/c1-4-25(2)32(22-40(23-33-37-16-17-38-33)31-11-7-9-28-8-5-6-10-30(28)31)39(3)34(42)18-29-20-36-24-41(29)21-27-14-12-26(19-35)13-15-27/h5-17,20,24-25,32H,4,18,21-23H2,1-3H3,(H,37,38)/t25-,32+/m0/s1.

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide has a molecular weight of 559.72 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[1H-imidazol-2-ylmethyl(naphthalen-1-yl)amino]-3-methylpentan-2-yl]-N-methylacetamide is sourced from PubChem (CID 54270692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).