sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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

C32H31N6NaO9S — CID 23692447

IUPACsodium (2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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(NC=O)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/C32H32N6O9S.Na/c1-15(33-14-39)25(41)34-18-8-4-16(5-9-18)21-13-12-20(26(42)35-21)27(43)36-22(17-6-10-19(40)11-7-17)28(44)37-23-29(45)38-24(31(46)47)32(2,3)48-30(23)38;/h4-15,22-24,30,40H,1-3H3,(H,33,39)(H,34,41)(H,35,42)(H,36,43)(H,37,44)(H,46,47);/q;+1/p-1/t15?,22?,23-,24+,30-;/m1./s1
InChIKeyTWATXWJAOIVFLZ-YMAPASBHSA-M
MW698.69 g/mol
LogP-3.41
Rot. Bonds11

About sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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-formamidopropanoylamino)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 23692447) has the molecular formula C32H31N6NaO9S and a molecular weight of 698.69 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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-formamidopropanoylamino)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 CID23692447
Molecular FormulaC32H31N6NaO9S
Molecular Weight698.69 g/mol
Exact Mass698.18
IUPAC Namesodium (2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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(NC=O)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/C32H32N6O9S.Na/c1-15(33-14-39)25(41)34-18-8-4-16(5-9-18)21-13-12-20(26(42)35-21)27(43)36-22(17-6-10-19(40)11-7-17)28(44)37-23-29(45)38-24(31(46)47)32(2,3)48-30(23)38;/h4-15,22-24,30,40H,1-3H3,(H,33,39)(H,34,41)(H,35,42)(H,36,43)(H,37,44)(H,46,47);/q;+1/p-1/t15?,22?,23-,24+,30-;/m1./s1
InChIKeyTWATXWJAOIVFLZ-YMAPASBHSA-M
XLogP-3.41
TPSA229.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 5-3.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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-formamidopropanoylamino)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-formamidopropanoylamino)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 23692447) is sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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-formamidopropanoylamino)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-formamidopropanoylamino)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(NC=O)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-formamidopropanoylamino)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 TWATXWJAOIVFLZ-YMAPASBHSA-M. The full InChI is InChI=1S/C32H32N6O9S.Na/c1-15(33-14-39)25(41)34-18-8-4-16(5-9-18)21-13-12-20(26(42)35-21)27(43)36-22(17-6-10-19(40)11-7-17)28(44)37-23-29(45)38-24(31(46)47)32(2,3)48-30(23)38;/h4-15,22-24,30,40H,1-3H3,(H,33,39)(H,34,41)(H,35,42)(H,36,43)(H,37,44)(H,46,47);/q;+1/p-1/t15?,22?,23-,24+,30-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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-formamidopropanoylamino)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 698.69 g/mol, XLogP of -3.41, 11 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-formamidopropanoylamino)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 23692447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).