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

C34H39FN4O5 — CID 133076946

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

(4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133076946) has the molecular formula C34H39FN4O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-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: (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133076946
• Molecular Formula: C34H39FN4O5
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.29
• IUPAC Name: (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-dimethyl-6,9,13-trioxo-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)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H39FN4O5/c1-33(2,23-14-16-24(35)17-15-23)21-36-31(42)27-19-29(40)39-34(3,4)32(43)37-25(18-22-10-6-5-7-11-22)20-44-28-13-9-8-12-26(28)30(41)38-27/h5-17,25,27H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)(H,39,40)/t25-,27+/m1/s1
• InChIKey: BMMYURXVBMJSRH-VPUSJEBWSA-N
• XLogP: 3.42
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-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 (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133076946) is (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-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 (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-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 (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-dimethyl-6,9,13-trioxo-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)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-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 BMMYURXVBMJSRH-VPUSJEBWSA-N. The full InChI is InChI=1S/C34H39FN4O5/c1-33(2,23-14-16-24(35)17-15-23)21-36-31(42)27-19-29(40)39-34(3,4)32(43)37-25(18-22-10-6-5-7-11-22)20-44-28-13-9-8-12-26(28)30(41)38-27/h5-17,25,27H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)(H,39,40)/t25-,27+/m1/s1.

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

(4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-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 602.71 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-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 133076946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).