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

C34H40N4O6 — CID 133077455

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

(7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133077455) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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: (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133077455
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6,9,13-trioxo-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)CCOc2ccc(C)cc2)CC(=O)N[C@H](Cc2ccccc2)C1=O
• InChI: InChI=1S/C34H40N4O6/c1-4-38-19-21-44-30-13-9-8-12-27(30)32(40)36-29(33(41)37(3)18-20-43-26-16-14-24(2)15-17-26)23-31(39)35-28(34(38)42)22-25-10-6-5-7-11-25/h5-17,28-29H,4,18-23H2,1-3H3,(H,35,39)(H,36,40)/t28-,29+/m1/s1
• InChIKey: XSCCGZNZCZRUTK-WDYNHAJCSA-N
• XLogP: 2.99
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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 (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133077455) is (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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 (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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 (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6,9,13-trioxo-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)CCOc2ccc(C)cc2)CC(=O)N[C@H](Cc2ccccc2)C1=O.

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

The InChIKey is XSCCGZNZCZRUTK-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-4-38-19-21-44-30-13-9-8-12-27(30)32(40)36-29(33(41)37(3)18-20-43-26-16-14-24(2)15-17-26)23-31(39)35-28(34(38)42)22-25-10-6-5-7-11-25/h5-17,28-29H,4,18-23H2,1-3H3,(H,35,39)(H,36,40)/t28-,29+/m1/s1.

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

(7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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 600.72 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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 133077455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).