(3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid

C22H29N3O8S — CID 172991164

IUPAC(3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)NC(C(=O)O)[C@@H]1S[C@@H]1CN[C@H](C(=O)Nc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C22H29N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-18,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-,17?,18-/m1/s1
InChIKeyULDBZJHSYHODSQ-RVZPRYQNSA-N
MW495.55 g/mol
LogP0.30
Rot. Bonds9

About (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid

(3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 172991164) has the molecular formula C22H29N3O8S and a molecular weight of 495.55 g/mol. Its IUPAC name is (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid
PubChem CID172991164
Molecular FormulaC22H29N3O8S
Molecular Weight495.55 g/mol
Exact Mass495.17
IUPAC Name(3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)NC(C(=O)O)[C@@H]1S[C@@H]1CN[C@H](C(=O)Nc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C22H29N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-18,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-,17?,18-/m1/s1
InChIKeyULDBZJHSYHODSQ-RVZPRYQNSA-N
XLogP0.30
TPSA185.29 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 50.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 126757719
(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-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139600575
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
(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
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
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
(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]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 58344477
3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid;1,1,3,3-tetramethylguanidine
CID 11657755
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid (CID 172991164) is (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid is C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)NC(C(=O)O)[C@@H]1S[C@@H]1CN[C@H](C(=O)Nc2cccc(C(=O)O)c2)C1.
What is the InChIKey of (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ULDBZJHSYHODSQ-RVZPRYQNSA-N. The full InChI is InChI=1S/C22H29N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-18,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-,17?,18-/m1/s1.
What are the key properties of (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid?
(3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 495.55 g/mol, XLogP of 0.30, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172991164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).