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

C32H31N10NaO8S2 — CID 70513993

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

sodium (6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70513993) has the molecular formula C32H31N10NaO8S2 and a molecular weight of 770.79 g/mol. Its IUPAC name is sodium (6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-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-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70513993
• Molecular Formula: C32H31N10NaO8S2
• Molecular Weight: 770.79 g/mol
• Exact Mass: 770.17
• IUPAC Name: sodium (6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-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(N(C)C)cc5)[nH]c4=O)[C@@H]3SC2)o1.[Na+]
• InChI: InChI=1S/C32H32N10O8S2.Na/c1-15-38-39-32(50-15)52-14-17-13-51-28-22(27(46)42(28)24(17)29(47)48)36-26(45)23(16-4-10-20(43)11-5-16)41(30(33)49)21-12-34-31(37-25(21)44)35-18-6-8-19(9-7-18)40(2)3;/h4-12,22-23,28,43H,13-14H2,1-3H3,(H2,33,49)(H,36,45)(H,47,48)(H2,34,35,37,44);/q;+1/p-1/t22?,23?,28-;/m0./s1
• InChIKey: KILFRMODOIXMTI-HUHBMILQSA-M
• XLogP: -2.20
• TPSA: 256.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.79
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-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-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70513993) is sodium (6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-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-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-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-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-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(N(C)C)cc5)[nH]c4=O)[C@@H]3SC2)o1.[Na+].

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

The InChIKey is KILFRMODOIXMTI-HUHBMILQSA-M. The full InChI is InChI=1S/C32H32N10O8S2.Na/c1-15-38-39-32(50-15)52-14-17-13-51-28-22(27(46)42(28)24(17)29(47)48)36-26(45)23(16-4-10-20(43)11-5-16)41(30(33)49)21-12-34-31(37-25(21)44)35-18-6-8-19(9-7-18)40(2)3;/h4-12,22-23,28,43H,13-14H2,1-3H3,(H2,33,49)(H,36,45)(H,47,48)(H2,34,35,37,44);/q;+1/p-1/t22?,23?,28-;/m0./s1.

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

sodium (6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 770.79 g/mol, XLogP of -2.20, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70513993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).