7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid

C21H27N5O9S — CID 20775403

About 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid

7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid (PubChem CID 20775403) has the molecular formula C21H27N5O9S and a molecular weight of 525.54 g/mol. Its IUPAC name is 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid
• PubChem CID: 20775403
• Molecular Formula: C21H27N5O9S
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.15
• IUPAC Name: 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid
• SMILES: NCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SCC(C(=O)O)NC1=O
• InChI: InChI=1S/C21H27N5O9S/c22-8-2-1-3-13-19(30)25-15(21(32)33)10-36-16-6-4-11(26(34)35)9-12(16)18(29)23-14(20(31)24-13)5-7-17(27)28/h4,6,9,13-15H,1-3,5,7-8,10,22H2,(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33)
• InChIKey: GDIWAHOIRYOCLO-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 231.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid?

The IUPAC name of 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid (CID 20775403) is 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid.

What is the SMILES notation for 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid?

The canonical SMILES for 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid is NCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SCC(C(=O)O)NC1=O.

What is the InChIKey of 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid?

The InChIKey is GDIWAHOIRYOCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O9S/c22-8-2-1-3-13-19(30)25-15(21(32)33)10-36-16-6-4-11(26(34)35)9-12(16)18(29)23-14(20(31)24-13)5-7-17(27)28/h4,6,9,13-15H,1-3,5,7-8,10,22H2,(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33).

What are the key properties of 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid?

7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid has a molecular weight of 525.54 g/mol, XLogP of -0.15, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-aminobutyl)-10-(2-carboxyethyl)-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxylic acid is sourced from PubChem (CID 20775403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).