(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid

C28H35N3O6 — CID 133076363

About (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid

(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid (PubChem CID 133076363) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
• PubChem CID: 133076363
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
• SMILES: CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C28H35N3O6/c1-18(2)15-23-27(34)31(3)20(16-19-9-5-4-6-10-19)17-37-24-12-8-7-11-21(24)26(33)30-22(28(35)36)13-14-25(32)29-23/h4-12,18,20,22-23H,13-17H2,1-3H3,(H,29,32)(H,30,33)(H,35,36)/t20-,22+,23+/m1/s1
• InChIKey: XIGMXDNFWMENPS-PUHATCMVSA-N
• XLogP: 2.64
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid?

The IUPAC name of (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid (CID 133076363) is (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid.

What is the SMILES notation for (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid?

The canonical SMILES for (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid is CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid?

The InChIKey is XIGMXDNFWMENPS-PUHATCMVSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-18(2)15-23-27(34)31(3)20(16-19-9-5-4-6-10-19)17-37-24-12-8-7-11-21(24)26(33)30-22(28(35)36)13-14-25(32)29-23/h4-12,18,20,22-23H,13-17H2,1-3H3,(H,29,32)(H,30,33)(H,35,36)/t20-,22+,23+/m1/s1.

What are the key properties of (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid?

(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid has a molecular weight of 509.60 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid is sourced from PubChem (CID 133076363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).