2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C31H40N2O5 — CID 6607778

About 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6607778) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6607778
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: CC(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C31H40N2O5/c1-22(2)28-21-38-31(37)26(17-23-11-5-3-6-12-23)16-10-9-15-25(30(36)33-28)19-29(35)32-27(20-34)18-24-13-7-4-8-14-24/h3-14,22,25-28,34H,15-21H2,1-2H3,(H,32,35)(H,33,36)/t25-,26-,27-,28-/m1/s1
• InChIKey: FCBNDEXHMUEXNV-BIYDSLDMSA-N
• XLogP: 3.61
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6607778) is 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is CC(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1.

What is the InChIKey of 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The InChIKey is FCBNDEXHMUEXNV-BIYDSLDMSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-22(2)28-21-38-31(37)26(17-23-11-5-3-6-12-23)16-10-9-15-25(30(36)33-28)19-29(35)32-27(20-34)18-24-13-7-4-8-14-24/h3-14,22,25-28,34H,15-21H2,1-2H3,(H,32,35)(H,33,36)/t25-,26-,27-,28-/m1/s1.

What are the key properties of 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 520.67 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6607778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).