(2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C20H24N4O4S — CID 22887915

IUPAC(2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](Nc1nc(C(=O)c2ccccc2)ns1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H24N4O4S/c1-3-12(2)15(18(26)24-11-7-10-14(24)19(27)28)21-20-22-17(23-29-20)16(25)13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H,27,28)(H,21,22,23)/t12-,14-,15-/m0/s1
InChIKeyKOFSAEPIVVLNSE-QEJZJMRPSA-N
MW416.50 g/mol
LogP2.67
Rot. Bonds8

About (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22887915) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22887915
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name(2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](Nc1nc(C(=O)c2ccccc2)ns1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H24N4O4S/c1-3-12(2)15(18(26)24-11-7-10-14(24)19(27)28)21-20-22-17(23-29-20)16(25)13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H,27,28)(H,21,22,23)/t12-,14-,15-/m0/s1
InChIKeyKOFSAEPIVVLNSE-QEJZJMRPSA-N
XLogP2.67
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 22887915) is (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](Nc1nc(C(=O)c2ccccc2)ns1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KOFSAEPIVVLNSE-QEJZJMRPSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-3-12(2)15(18(26)24-11-7-10-14(24)19(27)28)21-20-22-17(23-29-20)16(25)13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H,27,28)(H,21,22,23)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-2-[(3-benzoyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22887915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).