(7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid

C20H28N4O6 — CID 133072494

About (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid

(7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid (PubChem CID 133072494) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid.

Molecular Properties

• Compound Name: (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid
• PubChem CID: 133072494
• Molecular Formula: C20H28N4O6
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.20
• IUPAC Name: (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid
• SMILES: CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](CCCCN)C1=O
• InChI: InChI=1S/C20H28N4O6/c1-24-10-11-30-16-8-3-2-6-13(16)18(26)23-15(20(28)29)12-17(25)22-14(19(24)27)7-4-5-9-21/h2-3,6,8,14-15H,4-5,7,9-12,21H2,1H3,(H,22,25)(H,23,26)(H,28,29)/t14-,15-/m0/s1
• InChIKey: XZPULZXWGGBGLH-GJZGRUSLSA-N
• XLogP: -0.28
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid?

The IUPAC name of (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid (CID 133072494) is (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid.

What is the SMILES notation for (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid?

The canonical SMILES for (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](CCCCN)C1=O.

What is the InChIKey of (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid?

The InChIKey is XZPULZXWGGBGLH-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-24-10-11-30-16-8-3-2-6-13(16)18(26)23-15(20(28)29)12-17(25)22-14(19(24)27)7-4-5-9-21/h2-3,6,8,14-15H,4-5,7,9-12,21H2,1H3,(H,22,25)(H,23,26)(H,28,29)/t14-,15-/m0/s1.

What are the key properties of (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid?

(7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid is sourced from PubChem (CID 133072494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).