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

C33H38N4O7 — CID 133075212

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

(7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133075212) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-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: (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133075212
• Molecular Formula: C33H38N4O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.27
• IUPAC Name: (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: COc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1
• InChI: InChI=1S/C33H38N4O7/c1-36(17-19-43-25-15-13-24(42-3)14-16-25)33(41)28-22-30(38)34-27(21-23-9-5-4-6-10-23)32(40)37(2)18-20-44-29-12-8-7-11-26(29)31(39)35-28/h4-16,27-28H,17-22H2,1-3H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1
• InChIKey: QECUYTWJCVBKQM-NSOVKSMOSA-N
• XLogP: 2.30
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-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 (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133075212) is (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-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 (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-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 (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is COc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1.

What is the InChIKey of (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-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 QECUYTWJCVBKQM-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-36(17-19-43-25-15-13-24(42-3)14-16-25)33(41)28-22-30(38)34-27(21-23-9-5-4-6-10-23)32(40)37(2)18-20-44-29-12-8-7-11-26(29)31(39)35-28/h4-16,27-28H,17-22H2,1-3H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1.

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

(7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-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 602.69 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-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 133075212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).