3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

C25H34N6O10 — CID 20775384

About 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (PubChem CID 20775384) has the molecular formula C25H34N6O10 and a molecular weight of 578.58 g/mol. Its IUPAC name is 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• PubChem CID: 20775384
• Molecular Formula: C25H34N6O10
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• SMILES: CCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2NCCC(C(=O)NCC(=O)O)NC1=O
• InChI: InChI=1S/C25H34N6O10/c1-2-3-4-5-17-24(38)30-19(23(37)27-13-21(34)35)10-11-26-16-7-6-14(31(40)41)12-15(16)22(36)28-18(25(39)29-17)8-9-20(32)33/h6-7,12,17-19,26H,2-5,8-11,13H2,1H3,(H,27,37)(H,28,36)(H,29,39)(H,30,38)(H,32,33)(H,34,35)
• InChIKey: MBDAPNCFJWLTCO-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 246.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
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 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The IUPAC name of 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (CID 20775384) is 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

What is the SMILES notation for 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The canonical SMILES for 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is CCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2NCCC(C(=O)NCC(=O)O)NC1=O.

What is the InChIKey of 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The InChIKey is MBDAPNCFJWLTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O10/c1-2-3-4-5-17-24(38)30-19(23(37)27-13-21(34)35)10-11-26-16-7-6-14(31(40)41)12-15(16)22(36)28-18(25(39)29-17)8-9-20(32)33/h6-7,12,17-19,26H,2-5,8-11,13H2,1H3,(H,27,37)(H,28,36)(H,29,39)(H,30,38)(H,32,33)(H,34,35).

What are the key properties of 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid has a molecular weight of 578.58 g/mol, XLogP of 0.12, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-8-pentyl-2,6,9,12-tetrazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is sourced from PubChem (CID 20775384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).