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

C34H37N3O8 — CID 144719295

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

benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 144719295) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 144719295
• Molecular Formula: C34H37N3O8
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.26
• IUPAC Name: benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: COc1ccc(CC(NC(=O)C(CC=O)NC(=O)OCc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C34H37N3O8/c1-34(22-45-34)30(39)28(19-23-9-5-3-6-10-23)35-32(41)29(20-24-13-15-26(43-2)16-14-24)36-31(40)27(17-18-38)37-33(42)44-21-25-11-7-4-8-12-25/h3-16,18,27-29H,17,19-22H2,1-2H3,(H,35,41)(H,36,40)(H,37,42)
• InChIKey: CUWMEGSANCQMTQ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 144719295) is benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is COc1ccc(CC(NC(=O)C(CC=O)NC(=O)OCc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)cc1.

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

The InChIKey is CUWMEGSANCQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O8/c1-34(22-45-34)30(39)28(19-23-9-5-3-6-10-23)35-32(41)29(20-24-13-15-26(43-2)16-14-24)36-31(40)27(17-18-38)37-33(42)44-21-25-11-7-4-8-12-25/h3-16,18,27-29H,17,19-22H2,1-2H3,(H,35,41)(H,36,40)(H,37,42).

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

benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 615.68 g/mol, XLogP of 2.69, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 144719295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).