(7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C33H38N4O6 — CID 133074929

About (7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133074929) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is (7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133074929
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: (7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O
• InChI: InChI=1S/C33H38N4O6/c1-3-37-19-21-43-29-17-11-10-16-26(29)31(39)35-28(32(40)36(2)18-20-42-25-14-8-5-9-15-25)23-30(38)34-27(33(37)41)22-24-12-6-4-7-13-24/h4-17,27-28H,3,18-23H2,1-2H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1
• InChIKey: SRVJSRXGTHPECC-NSOVKSMOSA-N
• XLogP: 2.68
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• 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	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074929) is (7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

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

The canonical SMILES for (7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O.

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

The InChIKey is SRVJSRXGTHPECC-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-3-37-19-21-43-29-17-11-10-16-26(29)31(39)35-28(32(40)36(2)18-20-42-25-14-8-5-9-15-25)23-30(38)34-27(33(37)41)22-24-12-6-4-7-13-24/h4-17,27-28H,3,18-23H2,1-2H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1.

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

(7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-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 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133074929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).