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

C25H25N4NaO7S — CID 24846536

IUPACsodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC/C=C/c1ccc(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@@H]23)c2ccc(O)cc2)c(=O)[nH]1.[Na+]
InChIInChI=1S/C25H26N4O7S.Na/c1-4-5-13-8-11-15(19(31)26-13)20(32)27-16(12-6-9-14(30)10-7-12)21(33)28-17-22(34)29-18(24(35)36)25(2,3)37-23(17)29;/h4-11,16-18,23,30H,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,35,36);/q;+1/p-1/b5-4+;/t16?,17-,18-,23-;/m0./s1
InChIKeyAIIMPFLXEKBILU-OUBUBPDHSA-M
MW548.55 g/mol
LogP-3.11
Rot. Bonds7

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

sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 24846536) has the molecular formula C25H25N4NaO7S and a molecular weight of 548.55 g/mol. Its IUPAC name is sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-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,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID24846536
Molecular FormulaC25H25N4NaO7S
Molecular Weight548.55 g/mol
Exact Mass548.13
IUPAC Namesodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC/C=C/c1ccc(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@@H]23)c2ccc(O)cc2)c(=O)[nH]1.[Na+]
InChIInChI=1S/C25H26N4O7S.Na/c1-4-5-13-8-11-15(19(31)26-13)20(32)27-16(12-6-9-14(30)10-7-12)21(33)28-17-22(34)29-18(24(35)36)25(2,3)37-23(17)29;/h4-11,16-18,23,30H,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,35,36);/q;+1/p-1/b5-4+;/t16?,17-,18-,23-;/m0./s1
InChIKeyAIIMPFLXEKBILU-OUBUBPDHSA-M
XLogP-3.11
TPSA171.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 5-3.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24846523
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24846524
sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23717272
potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464292
(2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7082414
sodium (2R,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135391158
sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70544170
potassium 6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23672200
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 67933847
(2S,5R)-6-[[2-[(2-aminopyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70607498
sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23724841
sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70509019

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-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,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 24846536) is sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-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,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-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,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C/C=C/c1ccc(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@@H]23)c2ccc(O)cc2)c(=O)[nH]1.[Na+].
What is the InChIKey of sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-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 AIIMPFLXEKBILU-OUBUBPDHSA-M. The full InChI is InChI=1S/C25H26N4O7S.Na/c1-4-5-13-8-11-15(19(31)26-13)20(32)27-16(12-6-9-14(30)10-7-12)21(33)28-17-22(34)29-18(24(35)36)25(2,3)37-23(17)29;/h4-11,16-18,23,30H,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,35,36);/q;+1/p-1/b5-4+;/t16?,17-,18-,23-;/m0./s1.
What are the key properties of sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-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 548.55 g/mol, XLogP of -3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-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 24846536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).