(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H29N3O6S2 — CID 25234018

IUPAC(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1cccc(S(=O)(=O)NC[C@@H]2C[C@@H](SC3=C(C(=O)O)N4C(=O)C([C@@H](C)O)C4[C@H]3C)CN2)c1
InChIInChI=1S/C22H29N3O6S2/c1-11-5-4-6-16(7-11)33(30,31)24-9-14-8-15(10-23-14)32-20-12(2)18-17(13(3)26)21(27)25(18)19(20)22(28)29/h4-7,12-15,17-18,23-24,26H,8-10H2,1-3H3,(H,28,29)/t12-,13-,14+,15-,17?,18?/m1/s1
InChIKeyRAAGFAHHJCOHPY-JGKCQHDJSA-N
MW495.62 g/mol
LogP0.89
Rot. Bonds8

About (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25234018) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID25234018
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC Name(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1cccc(S(=O)(=O)NC[C@@H]2C[C@@H](SC3=C(C(=O)O)N4C(=O)C([C@@H](C)O)C4[C@H]3C)CN2)c1
InChIInChI=1S/C22H29N3O6S2/c1-11-5-4-6-16(7-11)33(30,31)24-9-14-8-15(10-23-14)32-20-12(2)18-17(13(3)26)21(27)25(18)19(20)22(28)29/h4-7,12-15,17-18,23-24,26H,8-10H2,1-3H3,(H,28,29)/t12-,13-,14+,15-,17?,18?/m1/s1
InChIKeyRAAGFAHHJCOHPY-JGKCQHDJSA-N
XLogP0.89
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 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

(4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70906812
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 102062616
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(2R)-2-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864724
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5R)-5-[(sulfamoylamino)oxymethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22861694
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10840291
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10005285
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[3-(methylamino)butyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864642
(4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10319971
(4R,5S,6S)-3-[(3S,5R)-5-[(2S)-4-amino-2-hydroxybutyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10834767
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(4-oxoazetidin-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18657742
(4R,5S,6S)-3-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14124510
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
CID 10647351

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25234018) is (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1cccc(S(=O)(=O)NC[C@@H]2C[C@@H](SC3=C(C(=O)O)N4C(=O)C([C@@H](C)O)C4[C@H]3C)CN2)c1.
What is the InChIKey of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RAAGFAHHJCOHPY-JGKCQHDJSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-11-5-4-6-16(7-11)33(30,31)24-9-14-8-15(10-23-14)32-20-12(2)18-17(13(3)26)21(27)25(18)19(20)22(28)29/h4-7,12-15,17-18,23-24,26H,8-10H2,1-3H3,(H,28,29)/t12-,13-,14+,15-,17?,18?/m1/s1.
What are the key properties of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25234018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).