(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H26N4O6S — CID 54096485

IUPAC(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)[C@@H]3CCCN3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C21H26N4O6S/c1-21(2)15(20(30)31)25-18(29)14(19(25)32-21)24-17(28)13(10-5-7-11(26)8-6-10)23-16(27)12-4-3-9-22-12/h5-8,12-15,19,22,26H,3-4,9H2,1-2H3,(H,23,27)(H,24,28)(H,30,31)/t12-,13?,14+,15-,19+/m0/s1
InChIKeyMXLWYJWHFBTNRJ-NGDZJGJCSA-N
MW462.53 g/mol
LogP-0.07
Rot. Bonds6

About (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54096485) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54096485
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)[C@@H]3CCCN3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C21H26N4O6S/c1-21(2)15(20(30)31)25-18(29)14(19(25)32-21)24-17(28)13(10-5-7-11(26)8-6-10)23-16(27)12-4-3-9-22-12/h5-8,12-15,19,22,26H,3-4,9H2,1-2H3,(H,23,27)(H,24,28)(H,30,31)/t12-,13?,14+,15-,19+/m0/s1
InChIKeyMXLWYJWHFBTNRJ-NGDZJGJCSA-N
XLogP-0.07
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54385607
(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70593303
(2S,5R,6R)-6-[[2-[[2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22799715
(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
actinium;(2R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59047659
(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[(4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70596308
(2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24847914
(2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54163358
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10054550
(2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;N,N-diethylethanamine
CID 173446599
(2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-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 70626926
(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 177375841

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54096485) is (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)[C@@H]3CCCN3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MXLWYJWHFBTNRJ-NGDZJGJCSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-21(2)15(20(30)31)25-18(29)14(19(25)32-21)24-17(28)13(10-5-7-11(26)8-6-10)23-16(27)12-4-3-9-22-12/h5-8,12-15,19,22,26H,3-4,9H2,1-2H3,(H,23,27)(H,24,28)(H,30,31)/t12-,13?,14+,15-,19+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 462.53 g/mol, XLogP of -0.07, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54096485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).