2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C32H42N2O5 — CID 6608662

About 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6608662) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6608662
• Molecular Formula: C32H42N2O5
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.31
• IUPAC Name: 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: CC(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C32H42N2O5/c1-23(2)29-22-39-32(38)27(18-24-12-6-3-7-13-24)17-11-5-10-16-26(31(37)34-29)20-30(36)33-28(21-35)19-25-14-8-4-9-15-25/h3-10,12-15,23,26-29,35H,11,16-22H2,1-2H3,(H,33,36)(H,34,37)/t26-,27-,28+,29-/m1/s1
• InChIKey: XPWMKPCHIZBZBC-OVHUPFAXSA-N
• XLogP: 4.00
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	4.00
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,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6608662) is 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is CC(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1.

What is the InChIKey of 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The InChIKey is XPWMKPCHIZBZBC-OVHUPFAXSA-N. The full InChI is InChI=1S/C32H42N2O5/c1-23(2)29-22-39-32(38)27(18-24-12-6-3-7-13-24)17-11-5-10-16-26(31(37)34-29)20-30(36)33-28(21-35)19-25-14-8-4-9-15-25/h3-10,12-15,23,26-29,35H,11,16-22H2,1-2H3,(H,33,36)(H,34,37)/t26-,27-,28+,29-/m1/s1.

What are the key properties of 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 534.70 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6608662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).