benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate

C31H38N4O6 — CID 69058253

About benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 69058253) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 69058253
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cccc(-c2nc(COCC3CCCC(NC(=O)C[C@H](NC(=O)OCc4ccccc4)C(N)=O)C3)c(C)o2)c1
• InChI: InChI=1S/C31H38N4O6/c1-20-8-6-12-24(14-20)30-34-27(21(2)41-30)19-39-17-23-11-7-13-25(15-23)33-28(36)16-26(29(32)37)35-31(38)40-18-22-9-4-3-5-10-22/h3-6,8-10,12,14,23,25-26H,7,11,13,15-19H2,1-2H3,(H2,32,37)(H,33,36)(H,35,38)/t23?,25?,26-/m0/s1
• InChIKey: UHWZYLJHRKFDBY-HEIUKZKOSA-N
• XLogP: 4.32
• TPSA: 145.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 69058253) is benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1cccc(-c2nc(COCC3CCCC(NC(=O)C[C@H](NC(=O)OCc4ccccc4)C(N)=O)C3)c(C)o2)c1.

What is the InChIKey of benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is UHWZYLJHRKFDBY-HEIUKZKOSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-20-8-6-12-24(14-20)30-34-27(21(2)41-30)19-39-17-23-11-7-13-25(15-23)33-28(36)16-26(29(32)37)35-31(38)40-18-22-9-4-3-5-10-22/h3-6,8-10,12,14,23,25-26H,7,11,13,15-19H2,1-2H3,(H2,32,37)(H,33,36)(H,35,38)/t23?,25?,26-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 562.67 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 69058253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).