(6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N5O10S2 — CID 22796654

About (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22796654) has the molecular formula C21H23N5O10S2 and a molecular weight of 569.57 g/mol. Its IUPAC name is (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22796654
• Molecular Formula: C21H23N5O10S2
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.09
• IUPAC Name: (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(NSc3ccccc3[N+](=O)[O-])C(=O)O)[C@@H]2SC1
• InChI: InChI=1S/C21H23N5O10S2/c22-21(33)36-8-10-9-37-18-15(17(28)25(18)16(10)20(31)32)23-14(27)7-3-4-11(19(29)30)24-38-13-6-2-1-5-12(13)26(34)35/h1-2,5-6,11,15,18,24H,3-4,7-9H2,(H2,22,33)(H,23,27)(H,29,30)(H,31,32)/t11?,15-,18+/m1/s1
• InChIKey: GSPNZMPROGGRDJ-HLSDDEKHSA-N
• XLogP: 0.65
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22796654) is (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(NSc3ccccc3[N+](=O)[O-])C(=O)O)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GSPNZMPROGGRDJ-HLSDDEKHSA-N. The full InChI is InChI=1S/C21H23N5O10S2/c22-21(33)36-8-10-9-37-18-15(17(28)25(18)16(10)20(31)32)23-14(27)7-3-4-11(19(29)30)24-38-13-6-2-1-5-12(13)26(34)35/h1-2,5-6,11,15,18,24H,3-4,7-9H2,(H2,22,33)(H,23,27)(H,29,30)(H,31,32)/t11?,15-,18+/m1/s1.

What are the key properties of (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 569.57 g/mol, XLogP of 0.65, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22796654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).