benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate

C37H42N2O7 — CID 4204701

About benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate

benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate (PubChem CID 4204701) has the molecular formula C37H42N2O7 and a molecular weight of 626.75 g/mol. Its IUPAC name is benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
• PubChem CID: 4204701
• Molecular Formula: C37H42N2O7
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.30
• IUPAC Name: benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
• SMILES: O=C(CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(C(=O)OCc2ccccc2)NC1=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C37H42N2O7/c40-24-32(22-28-15-7-2-8-16-28)38-34(41)23-30-19-11-4-12-20-31(21-27-13-5-1-6-14-27)36(43)46-26-33(39-35(30)42)37(44)45-25-29-17-9-3-10-18-29/h1-11,13-18,30-33,40H,12,19-26H2,(H,38,41)(H,39,42)
• InChIKey: RHIBOULQTSPOMK-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.08
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-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

The IUPAC name of benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate (CID 4204701) is benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-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-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?

The canonical SMILES for benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate is O=C(CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(C(=O)OCc2ccccc2)NC1=O)NC(CO)Cc1ccccc1.

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

The InChIKey is RHIBOULQTSPOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O7/c40-24-32(22-28-15-7-2-8-16-28)38-34(41)23-30-19-11-4-12-20-31(21-27-13-5-1-6-14-27)36(43)46-26-33(39-35(30)42)37(44)45-25-29-17-9-3-10-18-29/h1-11,13-18,30-33,40H,12,19-26H2,(H,38,41)(H,39,42).

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

benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate has a molecular weight of 626.75 g/mol, XLogP of 4.08, 11 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-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate is sourced from PubChem (CID 4204701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).