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

C30H29N12NaO10S3 — CID 70513081

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

sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70513081) has the molecular formula C30H29N12NaO10S3 and a molecular weight of 836.83 g/mol. Its IUPAC name is sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-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,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70513081
• Molecular Formula: C30H29N12NaO10S3
• Molecular Weight: 836.83 g/mol
• Exact Mass: 836.12
• IUPAC Name: sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(NC(=O)C(c2ccc(O)cc2)N(C(N)=O)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)[nH]c2=O)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21.[Na+]
• InChI: InChI=1S/C30H30N12O10S3.Na/c1-40-29(37-38-39-40)54-13-15-12-53-26-30(52-2,25(48)42(26)21(15)24(46)47)36-23(45)20(14-3-7-17(43)8-4-14)41(27(31)49)19-11-33-28(35-22(19)44)34-16-5-9-18(10-6-16)55(32,50)51;/h3-11,20,26,43H,12-13H2,1-2H3,(H2,31,49)(H,36,45)(H,46,47)(H2,32,50,51)(H2,33,34,35,44);/q;+1/p-1/t20?,26-,30-;/m0./s1
• InChIKey: JCPJEIDLYAYHRZ-BMAFBNSDSA-M
• XLogP: -4.81
• TPSA: 326.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.83
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-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,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70513081) is sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-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,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-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,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(=O)C(c2ccc(O)cc2)N(C(N)=O)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)[nH]c2=O)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21.[Na+].

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

The InChIKey is JCPJEIDLYAYHRZ-BMAFBNSDSA-M. The full InChI is InChI=1S/C30H30N12O10S3.Na/c1-40-29(37-38-39-40)54-13-15-12-53-26-30(52-2,25(48)42(26)21(15)24(46)47)36-23(45)20(14-3-7-17(43)8-4-14)41(27(31)49)19-11-33-28(35-22(19)44)34-16-5-9-18(10-6-16)55(32,50)51;/h3-11,20,26,43H,12-13H2,1-2H3,(H2,31,49)(H,36,45)(H,46,47)(H2,32,50,51)(H2,33,34,35,44);/q;+1/p-1/t20?,26-,30-;/m0./s1.

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

sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-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 836.83 g/mol, XLogP of -4.81, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-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 70513081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).