benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate

C31H38N2O7 — CID 4257587

About benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate

benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate (PubChem CID 4257587) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
• PubChem CID: 4257587
• Molecular Formula: C31H38N2O7
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.27
• IUPAC Name: benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
• SMILES: CC(CO)NC(=O)CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(C(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C31H38N2O7/c1-22(19-34)32-28(35)18-25-15-9-4-10-16-26(17-23-11-5-2-6-12-23)30(37)40-21-27(33-29(25)36)31(38)39-20-24-13-7-3-8-14-24/h2-9,11-14,22,25-27,34H,10,15-21H2,1H3,(H,32,35)(H,33,36)
• InChIKey: AWWXBCFSUZRHIQ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

The IUPAC name of benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate (CID 4257587) is benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate.

What is the SMILES notation for benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

The canonical SMILES for benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate is CC(CO)NC(=O)CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(C(=O)OCc2ccccc2)NC1=O.

What is the InChIKey of benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

The InChIKey is AWWXBCFSUZRHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-22(19-34)32-28(35)18-25-15-9-4-10-16-26(17-23-11-5-2-6-12-23)30(37)40-21-27(33-29(25)36)31(38)39-20-24-13-7-3-8-14-24/h2-9,11-14,22,25-27,34H,10,15-21H2,1H3,(H,32,35)(H,33,36).

What are the key properties of benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate has a molecular weight of 550.65 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate is sourced from PubChem (CID 4257587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).