N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C36H38N4O5S — CID 99670832

About N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 99670832) has the molecular formula C36H38N4O5S and a molecular weight of 638.79 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• PubChem CID: 99670832
• Molecular Formula: C36H38N4O5S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.26
• IUPAC Name: N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2cc(C(=O)NCCSCc3ccccc3)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C36H38N4O5S/c1-44-29-16-27(17-30(19-29)45-2)36(43)38-31-18-26(35(42)37-13-14-46-23-24-7-4-3-5-8-24)11-12-33(31)39-20-25-15-28(22-39)32-9-6-10-34(41)40(32)21-25/h3-12,16-19,25,28H,13-15,20-23H2,1-2H3,(H,37,42)(H,38,43)/t25-,28-/m0/s1
• InChIKey: WVYQLMSVLIFUFK-LSYYVWMOSA-N
• XLogP: 5.40
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The IUPAC name of N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 99670832) is N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The canonical SMILES for N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2cc(C(=O)NCCSCc3ccccc3)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The InChIKey is WVYQLMSVLIFUFK-LSYYVWMOSA-N. The full InChI is InChI=1S/C36H38N4O5S/c1-44-29-16-27(17-30(19-29)45-2)36(43)38-31-18-26(35(42)37-13-14-46-23-24-7-4-3-5-8-24)11-12-33(31)39-20-25-15-28(22-39)32-9-6-10-34(41)40(32)21-25/h3-12,16-19,25,28H,13-15,20-23H2,1-2H3,(H,37,42)(H,38,43)/t25-,28-/m0/s1.

What are the key properties of N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 638.79 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 99670832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).