sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H29N10NaO7S3 — CID 88734381

About sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88734381) has the molecular formula C28H29N10NaO7S3 and a molecular weight of 736.79 g/mol. Its IUPAC name is sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88734381
• Molecular Formula: C28H29N10NaO7S3
• Molecular Weight: 736.79 g/mol
• Exact Mass: 736.13
• IUPAC Name: sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C#CCNc1ncc(N(C(N)=O)C(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSC4=CNN(N(C)C)S4)CS[C@H]23)c2ccc(O)cc2)c(=O)[nH]1.[Na+]
• InChI: InChI=1S/C28H30N10O7S3.Na/c1-4-9-30-28-31-10-17(22(40)34-28)36(27(29)45)20(14-5-7-16(39)8-6-14)23(41)33-19-24(42)37-21(26(43)44)15(13-47-25(19)37)12-46-18-11-32-38(48-18)35(2)3;/h1,5-8,10-11,19-20,25,32,39H,9,12-13H2,2-3H3,(H2,29,45)(H,33,41)(H,43,44)(H2,30,31,34,40);/q;+1/p-1/t19?,20?,25-;/m1./s1
• InChIKey: GRSYPVMRMFSFBL-DTCJUYJTSA-M
• XLogP: -3.97
• TPSA: 232.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.79
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88734381) is sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#CCNc1ncc(N(C(N)=O)C(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSC4=CNN(N(C)C)S4)CS[C@H]23)c2ccc(O)cc2)c(=O)[nH]1.[Na+].

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

The InChIKey is GRSYPVMRMFSFBL-DTCJUYJTSA-M. The full InChI is InChI=1S/C28H30N10O7S3.Na/c1-4-9-30-28-31-10-17(22(40)34-28)36(27(29)45)20(14-5-7-16(39)8-6-14)23(41)33-19-24(42)37-21(26(43)44)15(13-47-25(19)37)12-46-18-11-32-38(48-18)35(2)3;/h1,5-8,10-11,19-20,25,32,39H,9,12-13H2,2-3H3,(H2,29,45)(H,33,41)(H,43,44)(H2,30,31,34,40);/q;+1/p-1/t19?,20?,25-;/m1./s1.

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

sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 736.79 g/mol, XLogP of -3.97, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88734381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).