(5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N4O9S2 — CID 56613317

About (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56613317) has the molecular formula C20H20N4O9S2 and a molecular weight of 524.53 g/mol. Its IUPAC name is (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56613317
• Molecular Formula: C20H20N4O9S2
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.07
• IUPAC Name: (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2[S@@](=O)C1=[N+]=[N-]
• InChI: InChI=1S/C20H20N4O9S2/c1-3-8-34-15-14(19(26)27)23-17(25)13(18(23)35(31)16(15)22-21)10(2)33-20(28)32-9-11-4-6-12(7-5-11)24(29)30/h4-7,10,13,18H,3,8-9H2,1-2H3,(H,26,27)/t10?,13-,18-,35-/m0/s1
• InChIKey: BXPMUTSXKQVNDR-SYMNCURCSA-N
• XLogP: 2.25
• TPSA: 189.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56613317) is (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2[S@@](=O)C1=[N+]=[N-].

What is the InChIKey of (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BXPMUTSXKQVNDR-SYMNCURCSA-N. The full InChI is InChI=1S/C20H20N4O9S2/c1-3-8-34-15-14(19(26)27)23-17(25)13(18(23)35(31)16(15)22-21)10(2)33-20(28)32-9-11-4-6-12(7-5-11)24(29)30/h4-7,10,13,18H,3,8-9H2,1-2H3,(H,26,27)/t10?,13-,18-,35-/m0/s1.

What are the key properties of (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 524.53 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-4-diazo-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-3-propylsulfanyl-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56613317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).