sodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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

C35H35N6NaO9S — CID 23692449

IUPACsodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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)N1CCCC1C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)NC3C(=O)N4C3SC(C)(C)C4C(=O)[O-])c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+]
InChIInChI=1S/C35H36N6O9S.Na/c1-17(42)40-16-4-5-24(40)30(46)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(43)13-9-19)31(47)39-26-32(48)41-27(34(49)50)35(2,3)51-33(26)41;/h6-15,24-27,33,43H,4-5,16H2,1-3H3,(H,36,46)(H,37,44)(H,38,45)(H,39,47)(H,49,50);/q;+1/p-1
InChIKeyPSVJZFUEIXRZHM-UHFFFAOYSA-M
MW738.76 g/mol
LogP-2.53
Rot. Bonds9

About sodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 23692449) has the molecular formula C35H35N6NaO9S and a molecular weight of 738.76 g/mol. Its IUPAC name is sodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 CID23692449
Molecular FormulaC35H35N6NaO9S
Molecular Weight738.76 g/mol
Exact Mass738.21
IUPAC Namesodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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)N1CCCC1C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)NC3C(=O)N4C3SC(C)(C)C4C(=O)[O-])c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+]
InChIInChI=1S/C35H36N6O9S.Na/c1-17(42)40-16-4-5-24(40)30(46)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(43)13-9-19)31(47)39-26-32(48)41-27(34(49)50)35(2,3)51-33(26)41;/h6-15,24-27,33,43H,4-5,16H2,1-3H3,(H,36,46)(H,37,44)(H,38,45)(H,39,47)(H,49,50);/q;+1/p-1
InChIKeyPSVJZFUEIXRZHM-UHFFFAOYSA-M
XLogP-2.53
TPSA221.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.76
LogP ≤ 5-2.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze sodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 23692449) is sodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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)N1CCCC1C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)NC3C(=O)N4C3SC(C)(C)C4C(=O)[O-])c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+].
What is the InChIKey of sodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 PSVJZFUEIXRZHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H36N6O9S.Na/c1-17(42)40-16-4-5-24(40)30(46)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(43)13-9-19)31(47)39-26-32(48)41-27(34(49)50)35(2,3)51-33(26)41;/h6-15,24-27,33,43H,4-5,16H2,1-3H3,(H,36,46)(H,37,44)(H,38,45)(H,39,47)(H,49,50);/q;+1/p-1.
What are the key properties of sodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 738.76 g/mol, XLogP of -2.53, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]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 23692449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).