benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate

C36H42N2O6 — CID 153095012

About benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate

benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate (PubChem CID 153095012) has the molecular formula C36H42N2O6 and a molecular weight of 598.74 g/mol. Its IUPAC name is benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate
• PubChem CID: 153095012
• Molecular Formula: C36H42N2O6
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.30
• IUPAC Name: benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate
• SMILES: CC[C@H](C)C(NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C36H42N2O6/c1-4-25(2)32(38-35(42)43-23-28-18-12-7-13-19-28)31(39)22-29(20-26-14-8-5-9-15-26)34(41)37-30(33(40)36(3)24-44-36)21-27-16-10-6-11-17-27/h5-19,25,29-30,32H,4,20-24H2,1-3H3,(H,37,41)(H,38,42)/t25-,29+,30-,32?,36+/m0/s1
• InChIKey: VPXTVBHIPAWWMA-GSUPNIBYSA-N
• XLogP: 5.23
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate?

The IUPAC name of benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate (CID 153095012) is benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate.

What is the SMILES notation for benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate?

The canonical SMILES for benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate is CC[C@H](C)C(NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate?

The InChIKey is VPXTVBHIPAWWMA-GSUPNIBYSA-N. The full InChI is InChI=1S/C36H42N2O6/c1-4-25(2)32(38-35(42)43-23-28-18-12-7-13-19-28)31(39)22-29(20-26-14-8-5-9-15-26)34(41)37-30(33(40)36(3)24-44-36)21-27-16-10-6-11-17-27/h5-19,25,29-30,32H,4,20-24H2,1-3H3,(H,37,41)(H,38,42)/t25-,29+,30-,32?,36+/m0/s1.

What are the key properties of benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate?

benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate has a molecular weight of 598.74 g/mol, XLogP of 5.23, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S,7R)-7-benzyl-3-methyl-8-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamate is sourced from PubChem (CID 153095012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).