(2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide

C18H26N4O3S — CID 72935961

IUPAC(2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)Cc2cccnc2)CN1C(=O)CCSC
InChIInChI=1S/C18H26N4O3S/c1-3-20-18(25)15-10-14(12-22(15)17(24)6-8-26-2)21-16(23)9-13-5-4-7-19-11-13/h4-5,7,11,14-15H,3,6,8-10,12H2,1-2H3,(H,20,25)(H,21,23)/t14-,15-/m0/s1
InChIKeyXWWFUEXHPNASFM-GJZGRUSLSA-N
MW378.50 g/mol
LogP0.60
Rot. Bonds8

About (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide (PubChem CID 72935961) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide
PubChem CID72935961
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)Cc2cccnc2)CN1C(=O)CCSC
InChIInChI=1S/C18H26N4O3S/c1-3-20-18(25)15-10-14(12-22(15)17(24)6-8-26-2)21-16(23)9-13-5-4-7-19-11-13/h4-5,7,11,14-15H,3,6,8-10,12H2,1-2H3,(H,20,25)(H,21,23)/t14-,15-/m0/s1
InChIKeyXWWFUEXHPNASFM-GJZGRUSLSA-N
XLogP0.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 72908397
(2S,4S)-N-ethyl-4-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 72871900
1-acetyl-N-ethyl-4-(3-phenoxypropanoylamino)pyrrolidine-2-carboxamide
CID 156604328
(2S,4S)-N-ethyl-4-[(5-methylthiophene-3-carbonyl)amino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 72842223
(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide
CID 72921123
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 72881104
methyl 4-hydroxy-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 112632372
(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72838677
N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 156604327
3-[(2-pyridin-3-ylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66032903
N-ethyl-4-(furan-3-carbonylamino)-1-(3-pyrrol-1-ylpropanoyl)pyrrolidine-2-carboxamide
CID 156604350
N-(4-ethyl-4-methylcyclohexyl)-2-pyridin-3-ylacetamide
CID 130233519

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide (CID 72935961) is (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)Cc2cccnc2)CN1C(=O)CCSC.
What is the InChIKey of (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is XWWFUEXHPNASFM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-20-18(25)15-10-14(12-22(15)17(24)6-8-26-2)21-16(23)9-13-5-4-7-19-11-13/h4-5,7,11,14-15H,3,6,8-10,12H2,1-2H3,(H,20,25)(H,21,23)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72935961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).