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

C32H42N2O5S — CID 6609238

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

2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6609238) has the molecular formula C32H42N2O5S and a molecular weight of 566.76 g/mol. Its IUPAC name is 2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• PubChem CID: 6609238
• Molecular Formula: C32H42N2O5S
• Molecular Weight: 566.76 g/mol
• Exact Mass: 566.28
• IUPAC Name: 2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• SMILES: C[C@@H](CO)NC(=O)C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CSCc2ccccc2)NC1=O
• InChI: InChI=1S/C32H42N2O5S/c1-24(20-35)33-30(36)19-27-16-10-2-3-11-17-28(18-25-12-6-4-7-13-25)32(38)39-21-29(34-31(27)37)23-40-22-26-14-8-5-9-15-26/h2,4-10,12-15,24,27-29,35H,3,11,16-23H2,1H3,(H,33,36)(H,34,37)/t24-,27+,28+,29+/m0/s1
• InChIKey: NNEYWFIVQNWHPZ-HOLBEBDISA-N
• XLogP: 4.44
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.76
LogP ≤ 5	4.44
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-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?

The IUPAC name of 2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 6609238) is 2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

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

The canonical SMILES for 2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is C[C@@H](CO)NC(=O)C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CSCc2ccccc2)NC1=O.

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

The InChIKey is NNEYWFIVQNWHPZ-HOLBEBDISA-N. The full InChI is InChI=1S/C32H42N2O5S/c1-24(20-35)33-30(36)19-27-16-10-2-3-11-17-28(18-25-12-6-4-7-13-25)32(38)39-21-29(34-31(27)37)23-40-22-26-14-8-5-9-15-26/h2,4-10,12-15,24,27-29,35H,3,11,16-23H2,1H3,(H,33,36)(H,34,37)/t24-,27+,28+,29+/m0/s1.

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

2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 566.76 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6R,13R)-13-benzyl-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6609238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).