sodium (2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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

C35H36N7NaO10S — CID 23692445

About sodium (2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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-[(2-acetamido-5-amino-5-oxopentanoyl)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 23692445) has the molecular formula C35H36N7NaO10S and a molecular weight of 769.77 g/mol. Its IUPAC name is sodium (2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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 Name: sodium (2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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: 23692445
• Molecular Formula: C35H36N7NaO10S
• Molecular Weight: 769.77 g/mol
• Exact Mass: 769.21
• IUPAC Name: sodium (2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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
• SMILES: CC(=O)NC(CCC(N)=O)C(=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+]
• InChI: InChI=1S/C35H37N7O10S.Na/c1-16(43)37-23(14-15-24(36)45)30(48)38-19-8-4-17(5-9-19)22-13-12-21(28(46)39-22)29(47)40-25(18-6-10-20(44)11-7-18)31(49)41-26-32(50)42-27(34(51)52)35(2,3)53-33(26)42;/h4-13,23,25-27,33,44H,14-15H2,1-3H3,(H2,36,45)(H,37,43)(H,38,48)(H,39,46)(H,40,47)(H,41,49)(H,51,52);/q;+1/p-1/t23?,25?,26-,27+,33+;/m1./s1
• InChIKey: DWCQKXYQGOOMOF-CFUMSTTISA-M
• XLogP: -3.77
• TPSA: 273.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.77
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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-[(2-acetamido-5-amino-5-oxopentanoyl)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 23692445) is sodium (2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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-[(2-acetamido-5-amino-5-oxopentanoyl)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-[(2-acetamido-5-amino-5-oxopentanoyl)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)NC(CCC(N)=O)C(=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-[(2-acetamido-5-amino-5-oxopentanoyl)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 DWCQKXYQGOOMOF-CFUMSTTISA-M. The full InChI is InChI=1S/C35H37N7O10S.Na/c1-16(43)37-23(14-15-24(36)45)30(48)38-19-8-4-17(5-9-19)22-13-12-21(28(46)39-22)29(47)40-25(18-6-10-20(44)11-7-18)31(49)41-26-32(50)42-27(34(51)52)35(2,3)53-33(26)42;/h4-13,23,25-27,33,44H,14-15H2,1-3H3,(H2,36,45)(H,37,43)(H,38,48)(H,39,46)(H,40,47)(H,41,49)(H,51,52);/q;+1/p-1/t23?,25?,26-,27+,33+;/m1./s1.

What are the key properties of sodium (2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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-[(2-acetamido-5-amino-5-oxopentanoyl)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 769.77 g/mol, XLogP of -3.77, 13 rotatable bonds, 7 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-[(2-acetamido-5-amino-5-oxopentanoyl)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 23692445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).