4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium

C28H34N7O12+ — CID 59997568

About 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium

4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium (PubChem CID 59997568) has the molecular formula C28H34N7O12+ and a molecular weight of 660.62 g/mol. Its IUPAC name is 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium.

Molecular Properties

• Compound Name: 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium
• PubChem CID: 59997568
• Molecular Formula: C28H34N7O12+
• Molecular Weight: 660.62 g/mol
• Exact Mass: 660.23
• IUPAC Name: 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium
• SMILES: C#CC#COO[NH2+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCCC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C28H33N7O12/c1-2-3-13-46-47-31-12-5-4-6-19-27(41)34-21(26(40)30-16-23(29)36)11-14-45-22-9-7-17(35(43)44)15-18(22)25(39)32-20(28(42)33-19)8-10-24(37)38/h1,7,9,15,19-21,31H,4-6,8,10-12,14,16H2,(H2,29,36)(H,30,40)(H,32,39)(H,33,42)(H,34,41)(H,37,38)/p+1/t19-,20-,21?/m0/s1
• InChIKey: XLQJHWYSQSEUSP-AHTKWCMKSA-O
• XLogP: -2.90
• TPSA: 284.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium?

The IUPAC name of 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium (CID 59997568) is 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium.

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

The canonical SMILES for 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium is C#CC#COO[NH2+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCCC(C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium?

The InChIKey is XLQJHWYSQSEUSP-AHTKWCMKSA-O. The full InChI is InChI=1S/C28H33N7O12/c1-2-3-13-46-47-31-12-5-4-6-19-27(41)34-21(26(40)30-16-23(29)36)11-14-45-22-9-7-17(35(43)44)15-18(22)25(39)32-20(28(42)33-19)8-10-24(37)38/h1,7,9,15,19-21,31H,4-6,8,10-12,14,16H2,(H2,29,36)(H,30,40)(H,32,39)(H,33,42)(H,34,41)(H,37,38)/p+1/t19-,20-,21?/m0/s1.

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

4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium has a molecular weight of 660.62 g/mol, XLogP of -2.90, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8S,11S)-5-[(2-amino-2-oxoethyl)carbamoyl]-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl-buta-1,3-diynylperoxyazanium is sourced from PubChem (CID 59997568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).