(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid

C23H25N3O9S — CID 11519528

IUPAC(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
SMILESC[C@@H]1OC(=O)OC(=O)[C@H]1[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C
InChIInChI=1S/C23H25N3O9S/c1-9-16(15-10(2)34-23(33)35-22(15)32)26-17(21(30)31)18(9)36-13-7-14(24-8-13)19(27)25-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,24,26H,7-8H2,1-2H3,(H,25,27)(H,28,29)(H,30,31)/t9-,10+,13+,14+,15-,16-/m1/s1
InChIKeyNLXKFEXJVPETHO-RCSJJZFMSA-N
MW519.53 g/mol
LogP1.39
Rot. Bonds7

About (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid

(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid (PubChem CID 11519528) has the molecular formula C23H25N3O9S and a molecular weight of 519.53 g/mol. Its IUPAC name is (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
PubChem CID11519528
Molecular FormulaC23H25N3O9S
Molecular Weight519.53 g/mol
Exact Mass519.13
IUPAC Name(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
SMILESC[C@@H]1OC(=O)OC(=O)[C@H]1[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C
InChIInChI=1S/C23H25N3O9S/c1-9-16(15-10(2)34-23(33)35-22(15)32)26-17(21(30)31)18(9)36-13-7-14(24-8-13)19(27)25-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,24,26H,7-8H2,1-2H3,(H,25,27)(H,28,29)(H,30,31)/t9-,10+,13+,14+,15-,16-/m1/s1
InChIKeyNLXKFEXJVPETHO-RCSJJZFMSA-N
XLogP1.39
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid with MolForge

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Related Compounds

(3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride
CID 139025554
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 118224144
sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
CID 174762759
3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 118716855
3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159375590
3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 126757719
3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 170455232
2,2,2-trifluoroethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(2,2,2-trifluoroethoxycarbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 118716911
3-[(5S)-1-carboxy-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59032344
3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24887015
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(2,2,2-trifluoroethoxycarbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 118716914
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170454501

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The IUPAC name of (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid (CID 11519528) is (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid.
What is the SMILES notation for (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The canonical SMILES for (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid is C[C@@H]1OC(=O)OC(=O)[C@H]1[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C.
What is the InChIKey of (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The InChIKey is NLXKFEXJVPETHO-RCSJJZFMSA-N. The full InChI is InChI=1S/C23H25N3O9S/c1-9-16(15-10(2)34-23(33)35-22(15)32)26-17(21(30)31)18(9)36-13-7-14(24-8-13)19(27)25-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,24,26H,7-8H2,1-2H3,(H,25,27)(H,28,29)(H,30,31)/t9-,10+,13+,14+,15-,16-/m1/s1.
What are the key properties of (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid has a molecular weight of 519.53 g/mol, XLogP of 1.39, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 11519528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).