sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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

C35H35N6NaO10S — CID 23692446

IUPACsodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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)N1C[C@H](O)CC1C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)[O-])C(C)(C)S[C@@H]34)c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+]
InChIInChI=1S/C35H36N6O10S.Na/c1-16(42)40-15-21(44)14-24(40)30(47)36-19-8-4-17(5-9-19)23-13-12-22(28(45)37-23)29(46)38-25(18-6-10-20(43)11-7-18)31(48)39-26-32(49)41-27(34(50)51)35(2,3)52-33(26)41;/h4-13,21,24-27,33,43-44H,14-15H2,1-3H3,(H,36,47)(H,37,45)(H,38,46)(H,39,48)(H,50,51);/q;+1/p-1/t21-,24?,25?,26-,27+,33+;/m1./s1
InChIKeyPFJBOIGDJWZLMK-XKEDLWHXSA-M
MW754.75 g/mol
LogP-3.56
Rot. Bonds9

About sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 23692446) has the molecular formula C35H35N6NaO10S and a molecular weight of 754.75 g/mol. Its IUPAC name is sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 CID23692446
Molecular FormulaC35H35N6NaO10S
Molecular Weight754.75 g/mol
Exact Mass754.20
IUPAC Namesodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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)N1C[C@H](O)CC1C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)[O-])C(C)(C)S[C@@H]34)c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+]
InChIInChI=1S/C35H36N6O10S.Na/c1-16(42)40-15-21(44)14-24(40)30(47)36-19-8-4-17(5-9-19)23-13-12-22(28(45)37-23)29(46)38-25(18-6-10-20(43)11-7-18)31(48)39-26-32(49)41-27(34(50)51)35(2,3)52-33(26)41;/h4-13,21,24-27,33,43-44H,14-15H2,1-3H3,(H,36,47)(H,37,45)(H,38,46)(H,39,48)(H,50,51);/q;+1/p-1/t21-,24?,25?,26-,27+,33+;/m1./s1
InChIKeyPFJBOIGDJWZLMK-XKEDLWHXSA-M
XLogP-3.56
TPSA241.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.75
LogP ≤ 5-3.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 23692446) is sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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)N1C[C@H](O)CC1C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)[O-])C(C)(C)S[C@@H]34)c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+].
What is the InChIKey of sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 PFJBOIGDJWZLMK-XKEDLWHXSA-M. The full InChI is InChI=1S/C35H36N6O10S.Na/c1-16(42)40-15-21(44)14-24(40)30(47)36-19-8-4-17(5-9-19)23-13-12-22(28(45)37-23)29(46)38-25(18-6-10-20(43)11-7-18)31(48)39-26-32(49)41-27(34(50)51)35(2,3)52-33(26)41;/h4-13,21,24-27,33,43-44H,14-15H2,1-3H3,(H,36,47)(H,37,45)(H,38,46)(H,39,48)(H,50,51);/q;+1/p-1/t21-,24?,25?,26-,27+,33+;/m1./s1.
What are the key properties of sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 754.75 g/mol, XLogP of -3.56, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-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 23692446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).