benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C32H35N3O7 — CID 88873658

About benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 88873658) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 88873658
• Molecular Formula: C32H35N3O7
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.25
• IUPAC Name: benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)C1(C)CO1
• InChI: InChI=1S/C32H35N3O7/c1-21(33-31(40)41-19-24-11-7-4-8-12-24)29(38)35-27(18-22-9-5-3-6-10-22)30(39)34-26(28(37)32(2)20-42-32)17-23-13-15-25(36)16-14-23/h3-16,21,26-27,36H,17-20H2,1-2H3,(H,33,40)(H,34,39)(H,35,38)
• InChIKey: GSYRPEBKJDUULG-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 146.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	2.82
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-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 88873658) is benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)C1(C)CO1.

What is the InChIKey of benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is GSYRPEBKJDUULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-21(33-31(40)41-19-24-11-7-4-8-12-24)29(38)35-27(18-22-9-5-3-6-10-22)30(39)34-26(28(37)32(2)20-42-32)17-23-13-15-25(36)16-14-23/h3-16,21,26-27,36H,17-20H2,1-2H3,(H,33,40)(H,34,39)(H,35,38).

What are the key properties of benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 573.65 g/mol, XLogP of 2.82, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 88873658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).