(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid

C17H27N3O6S — CID 10069633

IUPAC(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)[C@@H]1C
InChIInChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1
InChIKeyILVWWUFTACAPIZ-PQTSNVLCSA-N
MW401.49 g/mol
LogP-0.48
Rot. Bonds7

About (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid

(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid (PubChem CID 10069633) has the molecular formula C17H27N3O6S and a molecular weight of 401.49 g/mol. Its IUPAC name is (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid
PubChem CID10069633
Molecular FormulaC17H27N3O6S
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Name(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)[C@@H]1C
InChIInChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1
InChIKeyILVWWUFTACAPIZ-PQTSNVLCSA-N
XLogP-0.48
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The IUPAC name of (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid (CID 10069633) is (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The canonical SMILES for (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid is C[C@@H](O)[C@@H](C(=O)O)[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)[C@@H]1C.
What is the InChIKey of (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The InChIKey is ILVWWUFTACAPIZ-PQTSNVLCSA-N. The full InChI is InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid has a molecular weight of 401.49 g/mol, XLogP of -0.48, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 10069633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).