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

C34H35N6NaO9S — CID 23692442

IUPACsodium (2S,5R,6R)-6-[[2-[[6-[4-(4-acetamidobutanoylamino)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)NCCCC(=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/C34H36N6O9S.Na/c1-17(41)35-16-4-5-24(43)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(42)13-9-19)30(46)39-26-31(47)40-27(33(48)49)34(2,3)50-32(26)40;/h6-15,25-27,32,42H,4-5,16H2,1-3H3,(H,35,41)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,48,49);/q;+1/p-1/t25?,26-,27+,32-;/m1./s1
InChIKeyOQLUNYNXQPOQHS-YUKZBZGNSA-M
MW726.74 g/mol
LogP-2.63
Rot. Bonds12

About sodium (2S,5R,6R)-6-[[2-[[6-[4-(4-acetamidobutanoylamino)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-(4-acetamidobutanoylamino)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 23692442) has the molecular formula C34H35N6NaO9S and a molecular weight of 726.74 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-[[6-[4-(4-acetamidobutanoylamino)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-(4-acetamidobutanoylamino)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 CID23692442
Molecular FormulaC34H35N6NaO9S
Molecular Weight726.74 g/mol
Exact Mass726.21
IUPAC Namesodium (2S,5R,6R)-6-[[2-[[6-[4-(4-acetamidobutanoylamino)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)NCCCC(=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/C34H36N6O9S.Na/c1-17(41)35-16-4-5-24(43)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(42)13-9-19)30(46)39-26-31(47)40-27(33(48)49)34(2,3)50-32(26)40;/h6-15,25-27,32,42H,4-5,16H2,1-3H3,(H,35,41)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,48,49);/q;+1/p-1/t25?,26-,27+,32-;/m1./s1
InChIKeyOQLUNYNXQPOQHS-YUKZBZGNSA-M
XLogP-2.63
TPSA229.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.74
LogP ≤ 5-2.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium (2S,5R,6R)-6-[[2-[[6-[4-(4-acetamidobutanoylamino)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-(4-acetamidobutanoylamino)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-(4-acetamidobutanoylamino)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 23692442) is sodium (2S,5R,6R)-6-[[2-[[6-[4-(4-acetamidobutanoylamino)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-(4-acetamidobutanoylamino)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-(4-acetamidobutanoylamino)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)NCCCC(=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-(4-acetamidobutanoylamino)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 OQLUNYNXQPOQHS-YUKZBZGNSA-M. The full InChI is InChI=1S/C34H36N6O9S.Na/c1-17(41)35-16-4-5-24(43)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(42)13-9-19)30(46)39-26-31(47)40-27(33(48)49)34(2,3)50-32(26)40;/h6-15,25-27,32,42H,4-5,16H2,1-3H3,(H,35,41)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,48,49);/q;+1/p-1/t25?,26-,27+,32-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[2-[[6-[4-(4-acetamidobutanoylamino)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-(4-acetamidobutanoylamino)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 726.74 g/mol, XLogP of -2.63, 12 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-(4-acetamidobutanoylamino)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 23692442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).