3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide

C34H48N4O2 — CID 163532654

About 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide

3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide (PubChem CID 163532654) has the molecular formula C34H48N4O2 and a molecular weight of 544.78 g/mol. Its IUPAC name is 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide
• PubChem CID: 163532654
• Molecular Formula: C34H48N4O2
• Molecular Weight: 544.78 g/mol
• Exact Mass: 544.38
• IUPAC Name: 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide
• SMILES: CC(C(=O)Nc1ccc2ccccc2c1)C(C)C1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
• InChI: InChI=1S/C34H48N4O2/c1-23(24(2)31(39)36-30-17-16-27-13-7-8-14-29(27)21-30)28-15-9-12-26(20-28)22-34(32(40)38(3)33(35)37-34)19-18-25-10-5-4-6-11-25/h7-8,13-14,16-17,21,23-26,28H,4-6,9-12,15,18-20,22H2,1-3H3,(H2,35,37)(H,36,39)/t23?,24?,26-,28?,34+/m0/s1
• InChIKey: DUHWMYFQDBUPKL-SINLHKJGSA-N
• XLogP: 7.13
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.78
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide?

The IUPAC name of 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide (CID 163532654) is 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide.

What is the SMILES notation for 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide?

The canonical SMILES for 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide is CC(C(=O)Nc1ccc2ccccc2c1)C(C)C1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1.

What is the InChIKey of 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide?

The InChIKey is DUHWMYFQDBUPKL-SINLHKJGSA-N. The full InChI is InChI=1S/C34H48N4O2/c1-23(24(2)31(39)36-30-17-16-27-13-7-8-14-29(27)21-30)28-15-9-12-26(20-28)22-34(32(40)38(3)33(35)37-34)19-18-25-10-5-4-6-11-25/h7-8,13-14,16-17,21,23-26,28H,4-6,9-12,15,18-20,22H2,1-3H3,(H2,35,37)(H,36,39)/t23?,24?,26-,28?,34+/m0/s1.

What are the key properties of 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide?

3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide has a molecular weight of 544.78 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-methyl-N-naphthalen-2-ylbutanamide is sourced from PubChem (CID 163532654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).