(4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C33H38N4O6 — CID 133079900

About (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133079900) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133079900
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C33H38N4O6/c1-22(38)30-33(42)35-25(19-24-13-6-3-7-14-24)21-43-28-17-9-8-16-26(28)31(40)36-27(20-29(39)37-30)32(41)34-18-10-15-23-11-4-2-5-12-23/h2-9,11-14,16-17,22,25,27,30,38H,10,15,18-21H2,1H3,(H,34,41)(H,35,42)(H,36,40)(H,37,39)/t22-,25-,27+,30+/m1/s1
• InChIKey: LBQBWUULLUTERJ-UGVYYDGISA-N
• XLogP: 1.91
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133079900) is (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is LBQBWUULLUTERJ-UGVYYDGISA-N. The full InChI is InChI=1S/C33H38N4O6/c1-22(38)30-33(42)35-25(19-24-13-6-3-7-14-24)21-43-28-17-9-8-16-26(28)31(40)36-27(20-29(39)37-30)32(41)34-18-10-15-23-11-4-2-5-12-23/h2-9,11-14,16-17,22,25,27,30,38H,10,15,18-21H2,1H3,(H,34,41)(H,35,42)(H,36,40)(H,37,39)/t22-,25-,27+,30+/m1/s1.

What are the key properties of (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 1.91, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133079900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).