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

C31H35N5O5 — CID 133074917

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

(4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133074917) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is (4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-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-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133074917
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: (4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CC1(C)NC(=O)C[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C31H35N5O5/c1-31(2)30(40)34-23(18-21-10-4-3-5-11-21)20-41-26-14-7-6-13-24(26)28(38)35-25(19-27(37)36-31)29(39)33-17-15-22-12-8-9-16-32-22/h3-14,16,23,25H,15,17-20H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)(H,36,37)/t23-,25+/m1/s1
• InChIKey: AQFVDZVMNKVJLP-NOZRDPDXSA-N
• XLogP: 1.94
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-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-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074917) is (4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-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-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-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-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CC1(C)NC(=O)C[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O.

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

The InChIKey is AQFVDZVMNKVJLP-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-31(2)30(40)34-23(18-21-10-4-3-5-11-21)20-41-26-14-7-6-13-24(26)28(38)35-25(19-27(37)36-31)29(39)33-17-15-22-12-8-9-16-32-22/h3-14,16,23,25H,15,17-20H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)(H,36,37)/t23-,25+/m1/s1.

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

(4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133074917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).