sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C33H31N6NaO9S — CID 23692448

IUPACsodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)c3ccc(-c4ccc(NC(=O)C5CCC(=O)N5)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C33H32N6O9S.Na/c1-33(2)25(32(47)48)39-30(46)24(31(39)49-33)38-29(45)23(16-5-9-18(40)10-6-16)37-27(43)19-11-12-20(36-26(19)42)15-3-7-17(8-4-15)34-28(44)21-13-14-22(41)35-21;/h3-12,21,23-25,31,40H,13-14H2,1-2H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,38,45)(H,47,48);/q;+1/p-1/t21?,23?,24-,25+,31-;/m1./s1
InChIKeyJQPIHBIULXGVGQ-SMFNIGCISA-M
MW710.70 g/mol
LogP-3.26
Rot. Bonds9

About sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23692448) has the molecular formula C33H31N6NaO9S and a molecular weight of 710.70 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]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-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23692448
Molecular FormulaC33H31N6NaO9S
Molecular Weight710.70 g/mol
Exact Mass710.18
IUPAC Namesodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)c3ccc(-c4ccc(NC(=O)C5CCC(=O)N5)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C33H32N6O9S.Na/c1-33(2)25(32(47)48)39-30(46)24(31(39)49-33)38-29(45)23(16-5-9-18(40)10-6-16)37-27(43)19-11-12-20(36-26(19)42)15-3-7-17(8-4-15)34-28(44)21-13-14-22(41)35-21;/h3-12,21,23-25,31,40H,13-14H2,1-2H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,38,45)(H,47,48);/q;+1/p-1/t21?,23?,24-,25+,31-;/m1./s1
InChIKeyJQPIHBIULXGVGQ-SMFNIGCISA-M
XLogP-3.26
TPSA229.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.70
LogP ≤ 5-3.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]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-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]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-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23692448) is sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]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-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]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-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)c3ccc(-c4ccc(NC(=O)C5CCC(=O)N5)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JQPIHBIULXGVGQ-SMFNIGCISA-M. The full InChI is InChI=1S/C33H32N6O9S.Na/c1-33(2)25(32(47)48)39-30(46)24(31(39)49-33)38-29(45)23(16-5-9-18(40)10-6-16)37-27(43)19-11-12-20(36-26(19)42)15-3-7-17(8-4-15)34-28(44)21-13-14-22(41)35-21;/h3-12,21,23-25,31,40H,13-14H2,1-2H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,38,45)(H,47,48);/q;+1/p-1/t21?,23?,24-,25+,31-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 710.70 g/mol, XLogP of -3.26, 9 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-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23692448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).