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

C30H27N10NaO9S4 — CID 70512328

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

sodium (6S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70512328) has the molecular formula C30H27N10NaO9S4 and a molecular weight of 822.86 g/mol. Its IUPAC name is sodium (6S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-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-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70512328
• Molecular Formula: C30H27N10NaO9S4
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.07
• IUPAC Name: sodium (6S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccc(O)cc4)N(C(N)=O)c4cnc(Nc5ccc(S(N)(=O)=O)cc5)[nH]c4=O)[C@@H]3SC2)s1.[Na+]
• InChI: InChI=1S/C30H28N10O9S4.Na/c1-13-37-38-30(52-13)51-12-15-11-50-26-20(25(44)40(26)22(15)27(45)46)35-24(43)21(14-2-6-17(41)7-3-14)39(28(31)47)19-10-33-29(36-23(19)42)34-16-4-8-18(9-5-16)53(32,48)49;/h2-10,20-21,26,41H,11-12H2,1H3,(H2,31,47)(H,35,43)(H,45,46)(H2,32,48,49)(H2,33,34,36,42);/q;+1/p-1/t20?,21?,26-;/m0./s1
• InChIKey: RGXYLKBVKLZMOD-DXBPNOSJSA-M
• XLogP: -3.15
• TPSA: 299.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-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-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70512328) is sodium (6S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-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-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-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-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccc(O)cc4)N(C(N)=O)c4cnc(Nc5ccc(S(N)(=O)=O)cc5)[nH]c4=O)[C@@H]3SC2)s1.[Na+].

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

The InChIKey is RGXYLKBVKLZMOD-DXBPNOSJSA-M. The full InChI is InChI=1S/C30H28N10O9S4.Na/c1-13-37-38-30(52-13)51-12-15-11-50-26-20(25(44)40(26)22(15)27(45)46)35-24(43)21(14-2-6-17(41)7-3-14)39(28(31)47)19-10-33-29(36-23(19)42)34-16-4-8-18(9-5-16)53(32,48)49;/h2-10,20-21,26,41H,11-12H2,1H3,(H2,31,47)(H,35,43)(H,45,46)(H2,32,48,49)(H2,33,34,36,42);/q;+1/p-1/t20?,21?,26-;/m0./s1.

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

sodium (6S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 822.86 g/mol, XLogP of -3.15, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70512328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).