benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate

C34H38N2O7 — CID 147332942

About benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate

benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate (PubChem CID 147332942) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate
• PubChem CID: 147332942
• Molecular Formula: C34H38N2O7
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.27
• IUPAC Name: benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate
• SMILES: COc1ccc(C[C@H](CC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C34H38N2O7/c1-23(35-33(40)42-21-26-12-8-5-9-13-26)30(37)20-27(18-25-14-16-28(41-3)17-15-25)32(39)36-29(31(38)34(2)22-43-34)19-24-10-6-4-7-11-24/h4-17,23,27,29H,18-22H2,1-3H3,(H,35,40)(H,36,39)/t23?,27-,29+,34?/m1/s1
• InChIKey: DBZUXWASGCEAML-XJXZSBDZSA-N
• XLogP: 4.21
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate (CID 147332942) is benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate is COc1ccc(C[C@H](CC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)C2(C)CO2)cc1.

What is the InChIKey of benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate?

The InChIKey is DBZUXWASGCEAML-XJXZSBDZSA-N. The full InChI is InChI=1S/C34H38N2O7/c1-23(35-33(40)42-21-26-12-8-5-9-13-26)30(37)20-27(18-25-14-16-28(41-3)17-15-25)32(39)36-29(31(38)34(2)22-43-34)19-24-10-6-4-7-11-24/h4-17,23,27,29H,18-22H2,1-3H3,(H,35,40)(H,36,39)/t23?,27-,29+,34?/m1/s1.

What are the key properties of benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate?

benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate has a molecular weight of 586.69 g/mol, XLogP of 4.21, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5R)-5-[(4-methoxyphenyl)methyl]-6-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamate is sourced from PubChem (CID 147332942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).