2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide

C38H46N2O5S — CID 5181358

About 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide

2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide (PubChem CID 5181358) has the molecular formula C38H46N2O5S and a molecular weight of 642.86 g/mol. Its IUPAC name is 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
• PubChem CID: 5181358
• Molecular Formula: C38H46N2O5S
• Molecular Weight: 642.86 g/mol
• Exact Mass: 642.31
• IUPAC Name: 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
• SMILES: O=C(CC1CC=CCCCC(Cc2ccccc2)C(=O)OCC(CSCc2ccccc2)NC1=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C38H46N2O5S/c41-25-34(23-30-16-8-4-9-17-30)39-36(42)24-32-20-12-1-2-13-21-33(22-29-14-6-3-7-15-29)38(44)45-26-35(40-37(32)43)28-46-27-31-18-10-5-11-19-31/h1,3-12,14-19,32-35,41H,2,13,20-28H2,(H,39,42)(H,40,43)
• InChIKey: NAVGEVCLFXMMTQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.86
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?

The IUPAC name of 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide (CID 5181358) is 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide.

What is the SMILES notation for 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?

The canonical SMILES for 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide is O=C(CC1CC=CCCCC(Cc2ccccc2)C(=O)OCC(CSCc2ccccc2)NC1=O)NC(CO)Cc1ccccc1.

What is the InChIKey of 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?

The InChIKey is NAVGEVCLFXMMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O5S/c41-25-34(23-30-16-8-4-9-17-30)39-36(42)24-32-20-12-1-2-13-21-33(22-29-14-6-3-7-15-29)38(44)45-26-35(40-37(32)43)28-46-27-31-18-10-5-11-19-31/h1,3-12,14-19,32-35,41H,2,13,20-28H2,(H,39,42)(H,40,43).

What are the key properties of 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?

2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide has a molecular weight of 642.86 g/mol, XLogP of 5.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide is sourced from PubChem (CID 5181358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).