benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate

C33H37N3O7 — CID 76573888

About benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate

benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate (PubChem CID 76573888) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate
• PubChem CID: 76573888
• Molecular Formula: C33H37N3O7
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.26
• IUPAC Name: benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate
• SMILES: CC(C)CC(NC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)C1(CO)CO1
• InChI: InChI=1S/C33H37N3O7/c1-22(2)16-27(29(38)33(20-37)21-43-33)35-31(40)28(18-34-32(41)42-19-23-10-5-3-6-11-23)36-30(39)26-15-9-14-25(17-26)24-12-7-4-8-13-24/h3-15,17,22,27-28,37H,16,18-21H2,1-2H3,(H,34,41)(H,35,40)(H,36,39)
• InChIKey: KVCGKGCLTNEKAS-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 146.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
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-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate?

The IUPAC name of benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate (CID 76573888) is benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate is CC(C)CC(NC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)C1(CO)CO1.

What is the InChIKey of benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate?

The InChIKey is KVCGKGCLTNEKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-22(2)16-27(29(38)33(20-37)21-43-33)35-31(40)28(18-34-32(41)42-19-23-10-5-3-6-11-23)36-30(39)26-15-9-14-25(17-26)24-12-7-4-8-13-24/h3-15,17,22,27-28,37H,16,18-21H2,1-2H3,(H,34,41)(H,35,40)(H,36,39).

What are the key properties of benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate?

benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate has a molecular weight of 587.67 g/mol, XLogP of 3.24, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 76573888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).