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

C30H40N4O6 — CID 133076402

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

(7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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 133076402) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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: (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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: 133076402
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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](CC(C)C)C1=O
• InChI: InChI=1S/C30H40N4O6/c1-5-34-16-18-40-26-14-10-9-13-23(26)28(36)32-25(20-27(35)31-24(30(34)38)19-21(2)3)29(37)33(4)15-17-39-22-11-7-6-8-12-22/h6-14,21,24-25H,5,15-20H2,1-4H3,(H,31,35)(H,32,36)/t24-,25+/m1/s1
• InChIKey: MQQQNODHODSMEB-RPBOFIJWSA-N
• XLogP: 2.48
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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 (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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 133076402) is (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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 (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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 (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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](CC(C)C)C1=O.

What is the InChIKey of (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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 MQQQNODHODSMEB-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-5-34-16-18-40-26-14-10-9-13-23(26)28(36)32-25(20-27(35)31-24(30(34)38)19-21(2)3)29(37)33(4)15-17-39-22-11-7-6-8-12-22/h6-14,21,24-25H,5,15-20H2,1-4H3,(H,31,35)(H,32,36)/t24-,25+/m1/s1.

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

(7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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 552.67 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-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 133076402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).