3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

C28H32N6O13 — CID 20775422

About 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (PubChem CID 20775422) has the molecular formula C28H32N6O13 and a molecular weight of 660.59 g/mol. Its IUPAC name is 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• PubChem CID: 20775422
• Molecular Formula: C28H32N6O13
• Molecular Weight: 660.59 g/mol
• Exact Mass: 660.20
• IUPAC Name: 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• SMILES: C#CC#COONCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCCC(C(=O)NCC(=O)O)NC1=O
• InChI: InChI=1S/C28H32N6O13/c1-2-3-13-46-47-30-12-5-4-6-19-27(41)33-21(26(40)29-16-24(37)38)11-14-45-22-9-7-17(34(43)44)15-18(22)25(39)31-20(28(42)32-19)8-10-23(35)36/h1,7,9,15,19-21,30H,4-6,8,10-12,14,16H2,(H,29,40)(H,31,39)(H,32,42)(H,33,41)(H,35,36)(H,37,38)
• InChIKey: NMXXTMVSWIYGJY-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 273.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.59
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The IUPAC name of 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (CID 20775422) is 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

What is the SMILES notation for 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The canonical SMILES for 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is C#CC#COONCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCCC(C(=O)NCC(=O)O)NC1=O.

What is the InChIKey of 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The InChIKey is NMXXTMVSWIYGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O13/c1-2-3-13-46-47-30-12-5-4-6-19-27(41)33-21(26(40)29-16-24(37)38)11-14-45-22-9-7-17(34(43)44)15-18(22)25(39)31-20(28(42)32-19)8-10-23(35)36/h1,7,9,15,19-21,30H,4-6,8,10-12,14,16H2,(H,29,40)(H,31,39)(H,32,42)(H,33,41)(H,35,36)(H,37,38).

What are the key properties of 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid has a molecular weight of 660.59 g/mol, XLogP of -1.27, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[4-(buta-1,3-diynylperoxyamino)butyl]-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is sourced from PubChem (CID 20775422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).