sodium (2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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

C32H32N7NaO9S — CID 23692444

IUPACsodium (2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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(N)=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/C32H33N7O9S.Na/c1-14(34-31(33)48)24(41)35-17-8-4-15(5-9-17)20-13-12-19(25(42)36-20)26(43)37-21(16-6-10-18(40)11-7-16)27(44)38-22-28(45)39-23(30(46)47)32(2,3)49-29(22)39;/h4-14,21-23,29,40H,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,46,47)(H3,33,34,48);/q;+1/p-1/t14?,21?,22-,23+,29-;/m1./s1
InChIKeySMZQDVIGEFTBDS-BTGOZHFESA-M
MW713.71 g/mol
LogP-3.49
Rot. Bonds10

About sodium (2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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-(carbamoylamino)propanoylamino]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 23692444) has the molecular formula C32H32N7NaO9S and a molecular weight of 713.71 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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-(carbamoylamino)propanoylamino]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 CID23692444
Molecular FormulaC32H32N7NaO9S
Molecular Weight713.71 g/mol
Exact Mass713.19
IUPAC Namesodium (2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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(N)=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/C32H33N7O9S.Na/c1-14(34-31(33)48)24(41)35-17-8-4-15(5-9-17)20-13-12-19(25(42)36-20)26(43)37-21(16-6-10-18(40)11-7-16)27(44)38-22-28(45)39-23(30(46)47)32(2,3)49-29(22)39;/h4-14,21-23,29,40H,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,46,47)(H3,33,34,48);/q;+1/p-1/t14?,21?,22-,23+,29-;/m1./s1
InChIKeySMZQDVIGEFTBDS-BTGOZHFESA-M
XLogP-3.49
TPSA255.95 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.71
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze sodium (2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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-(carbamoylamino)propanoylamino]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-(carbamoylamino)propanoylamino]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 23692444) is sodium (2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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-(carbamoylamino)propanoylamino]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-(carbamoylamino)propanoylamino]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(N)=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-(carbamoylamino)propanoylamino]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 SMZQDVIGEFTBDS-BTGOZHFESA-M. The full InChI is InChI=1S/C32H33N7O9S.Na/c1-14(34-31(33)48)24(41)35-17-8-4-15(5-9-17)20-13-12-19(25(42)36-20)26(43)37-21(16-6-10-18(40)11-7-16)27(44)38-22-28(45)39-23(30(46)47)32(2,3)49-29(22)39;/h4-14,21-23,29,40H,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,46,47)(H3,33,34,48);/q;+1/p-1/t14?,21?,22-,23+,29-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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-(carbamoylamino)propanoylamino]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 713.71 g/mol, XLogP of -3.49, 10 rotatable bonds, 7 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-(carbamoylamino)propanoylamino]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 23692444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).