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

C36H44N4O7 — CID 133078788

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

(4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133078788) has the molecular formula C36H44N4O7 and a molecular weight of 644.77 g/mol. Its IUPAC name is (4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133078788
• Molecular Formula: C36H44N4O7
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.32
• IUPAC Name: (4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC
• InChI: InChI=1S/C36H44N4O7/c1-5-46-30-18-17-25(21-31(30)45-4)14-11-19-37-34(43)28-22-32(41)40-36(2,3)35(44)38-26(20-24-12-7-6-8-13-24)23-47-29-16-10-9-15-27(29)33(42)39-28/h6-10,12-13,15-18,21,26,28H,5,11,14,19-20,22-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)(H,40,41)/t26-,28+/m1/s1
• InChIKey: SPMYESGYMUHGFT-IAPPQJPRSA-N
• XLogP: 3.35
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133078788) is (4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

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

The canonical SMILES for (4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC.

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

The InChIKey is SPMYESGYMUHGFT-IAPPQJPRSA-N. The full InChI is InChI=1S/C36H44N4O7/c1-5-46-30-18-17-25(21-31(30)45-4)14-11-19-37-34(43)28-22-32(41)40-36(2,3)35(44)38-26(20-24-12-7-6-8-13-24)23-47-29-16-10-9-15-27(29)33(42)39-28/h6-10,12-13,15-18,21,26,28H,5,11,14,19-20,22-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)(H,40,41)/t26-,28+/m1/s1.

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

(4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 644.77 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133078788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).