sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H28N11NaO9S3 — CID 70527204

About sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70527204) has the molecular formula C30H28N11NaO9S3 and a molecular weight of 805.81 g/mol. Its IUPAC name is sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70527204
• Molecular Formula: C30H28N11NaO9S3
• Molecular Weight: 805.81 g/mol
• Exact Mass: 805.11
• IUPAC Name: sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(Nc4ccc(S(C)(=O)=O)cc4)[nH]c3=O)[C@@H]2SC1.[Na+]
• InChI: InChI=1S/C30H29N11O9S3.Na/c1-39-30(36-37-38-39)52-13-15-12-51-26-20(25(45)41(26)22(15)27(46)47)34-24(44)21(14-3-7-17(42)8-4-14)40(28(31)48)19-11-32-29(35-23(19)43)33-16-5-9-18(10-6-16)53(2,49)50;/h3-11,20-21,26,42H,12-13H2,1-2H3,(H2,31,48)(H,34,44)(H,46,47)(H2,32,33,35,43);/q;+1/p-1/t20?,21?,26-;/m0./s1
• InChIKey: AMTORHUDKKBIBZ-DXBPNOSJSA-M
• XLogP: -4.03
• TPSA: 291.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.81
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70527204) is sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(Nc4ccc(S(C)(=O)=O)cc4)[nH]c3=O)[C@@H]2SC1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AMTORHUDKKBIBZ-DXBPNOSJSA-M. The full InChI is InChI=1S/C30H29N11O9S3.Na/c1-39-30(36-37-38-39)52-13-15-12-51-26-20(25(45)41(26)22(15)27(46)47)34-24(44)21(14-3-7-17(42)8-4-14)40(28(31)48)19-11-32-29(35-23(19)43)33-16-5-9-18(10-6-16)53(2,49)50;/h3-11,20-21,26,42H,12-13H2,1-2H3,(H2,31,48)(H,34,44)(H,46,47)(H2,32,33,35,43);/q;+1/p-1/t20?,21?,26-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 805.81 g/mol, XLogP of -4.03, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70527204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).