2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen

C30H38N2O4 — CID 143883986

About 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen

2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen (PubChem CID 143883986) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen
• PubChem CID: 143883986
• Molecular Formula: C30H38N2O4
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen
• SMILES: O=C(C[C@H]1C/C=C\C[C@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCc1ccccc1.[H][H]
• InChI: InChI=1S/C30H36N2O4.H2/c33-28(31-18-17-23-10-3-1-4-11-23)21-25-14-7-8-15-26(20-24-12-5-2-6-13-24)30(35)36-22-27-16-9-19-32(27)29(25)34;/h1-8,10-13,25-27H,9,14-22H2,(H,31,33);1H/b8-7-;/t25-,26-,27+;/m1./s1
• InChIKey: PGZMCVRFHIMYQM-PONGJQFFSA-N
• XLogP: 4.34
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen?

The IUPAC name of 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen (CID 143883986) is 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen.

What is the SMILES notation for 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen?

The canonical SMILES for 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen is O=C(C[C@H]1C/C=C\C[C@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCc1ccccc1.[H][H].

What is the InChIKey of 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen?

The InChIKey is PGZMCVRFHIMYQM-PONGJQFFSA-N. The full InChI is InChI=1S/C30H36N2O4.H2/c33-28(31-18-17-23-10-3-1-4-11-23)21-25-14-7-8-15-26(20-24-12-5-2-6-13-24)30(35)36-22-27-16-9-19-32(27)29(25)34;/h1-8,10-13,25-27H,9,14-22H2,(H,31,33);1H/b8-7-;/t25-,26-,27+;/m1./s1.

What are the key properties of 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen?

2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen has a molecular weight of 490.64 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen is sourced from PubChem (CID 143883986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).