sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(propan-2-ylamino)-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

C27H30N11NaO8S2 — CID 70529922

About sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(propan-2-ylamino)-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-(propan-2-ylamino)-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 70529922) has the molecular formula C27H30N11NaO8S2 and a molecular weight of 723.73 g/mol. Its IUPAC name is sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(propan-2-ylamino)-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-(propan-2-ylamino)-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: 70529922
• Molecular Formula: C27H30N11NaO8S2
• Molecular Weight: 723.73 g/mol
• Exact Mass: 723.16
• IUPAC Name: sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(propan-2-ylamino)-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(NC(C)C)[nH]c2=O)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21.[Na+]
• InChI: InChI=1S/C27H31N11O8S2.Na/c1-12(2)30-25-29-9-16(19(40)31-25)37(24(28)45)17(13-5-7-15(39)8-6-13)20(41)32-27(46-4)22(44)38-18(21(42)43)14(10-47-23(27)38)11-48-26-33-34-35-36(26)3;/h5-9,12,17,23,39H,10-11H2,1-4H3,(H2,28,45)(H,32,41)(H,42,43)(H2,29,30,31,40);/q;+1/p-1/t17?,23-,27-;/m0./s1
• InChIKey: OPOFIBKXTFVDFG-UIXUCCHFSA-M
• XLogP: -4.38
• TPSA: 266.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.73
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-(propan-2-ylamino)-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-(propan-2-ylamino)-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 70529922) is sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(propan-2-ylamino)-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-(propan-2-ylamino)-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-(propan-2-ylamino)-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(NC(C)C)[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-(propan-2-ylamino)-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 OPOFIBKXTFVDFG-UIXUCCHFSA-M. The full InChI is InChI=1S/C27H31N11O8S2.Na/c1-12(2)30-25-29-9-16(19(40)31-25)37(24(28)45)17(13-5-7-15(39)8-6-13)20(41)32-27(46-4)22(44)38-18(21(42)43)14(10-47-23(27)38)11-48-26-33-34-35-36(26)3;/h5-9,12,17,23,39H,10-11H2,1-4H3,(H2,28,45)(H,32,41)(H,42,43)(H2,29,30,31,40);/q;+1/p-1/t17?,23-,27-;/m0./s1.

What are the key properties of sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(propan-2-ylamino)-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-(propan-2-ylamino)-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 723.73 g/mol, XLogP of -4.38, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S,7S)-7-[[2-[carbamoyl-[6-oxo-2-(propan-2-ylamino)-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 70529922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).