sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C33H33N6NaO9S — CID 23681632

IUPACsodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC(C)C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+]
InChIInChI=1S/C33H34N6O9S.Na/c1-15(34-16(2)40)26(42)35-19-9-5-17(6-10-19)22-14-13-21(27(43)36-22)28(44)37-23(18-7-11-20(41)12-8-18)29(45)38-24-30(46)39-25(32(47)48)33(3,4)49-31(24)39;/h5-15,23-25,31,41H,1-4H3,(H,34,40)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48);/q;+1/p-1/t15?,23?,24-,25+,31-;/m1./s1
InChIKeyNSUDXMVGGSSBAJ-GZSZALQXSA-M
MW712.72 g/mol
LogP-3.02
Rot. Bonds10

About sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23681632) has the molecular formula C33H33N6NaO9S and a molecular weight of 712.72 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23681632
Molecular FormulaC33H33N6NaO9S
Molecular Weight712.72 g/mol
Exact Mass712.19
IUPAC Namesodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC(C)C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+]
InChIInChI=1S/C33H34N6O9S.Na/c1-15(34-16(2)40)26(42)35-19-9-5-17(6-10-19)22-14-13-21(27(43)36-22)28(44)37-23(18-7-11-20(41)12-8-18)29(45)38-24-30(46)39-25(32(47)48)33(3,4)49-31(24)39;/h5-15,23-25,31,41H,1-4H3,(H,34,40)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48);/q;+1/p-1/t15?,23?,24-,25+,31-;/m1./s1
InChIKeyNSUDXMVGGSSBAJ-GZSZALQXSA-M
XLogP-3.02
TPSA229.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 5-3.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23681632) is sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)NC(C)C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NSUDXMVGGSSBAJ-GZSZALQXSA-M. The full InChI is InChI=1S/C33H34N6O9S.Na/c1-15(34-16(2)40)26(42)35-19-9-5-17(6-10-19)22-14-13-21(27(43)36-22)28(44)37-23(18-7-11-20(41)12-8-18)29(45)38-24-30(46)39-25(32(47)48)33(3,4)49-31(24)39;/h5-15,23-25,31,41H,1-4H3,(H,34,40)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48);/q;+1/p-1/t15?,23?,24-,25+,31-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 712.72 g/mol, XLogP of -3.02, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23681632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).