1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile

C18H25N3O2S — CID 18446075

IUPAC1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(CSC(C)(C)C(N)C(=O)N2CCCC2C#N)cc1
InChIInChI=1S/C18H25N3O2S/c1-18(2,24-12-13-6-8-15(23-3)9-7-13)16(20)17(22)21-10-4-5-14(21)11-19/h6-9,14,16H,4-5,10,12,20H2,1-3H3
InChIKeyMMDFQELJVUKDOJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.55
Rot. Bonds6

About 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile

1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 18446075) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
PubChem CID18446075
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(CSC(C)(C)C(N)C(=O)N2CCCC2C#N)cc1
InChIInChI=1S/C18H25N3O2S/c1-18(2,24-12-13-6-8-15(23-3)9-7-13)16(20)17(22)21-10-4-5-14(21)11-19/h6-9,14,16H,4-5,10,12,20H2,1-3H3
InChIKeyMMDFQELJVUKDOJ-UHFFFAOYSA-N
XLogP2.55
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10270647
(2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile
CID 142202103
2-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]phenoxy]pyridine-3-carbonitrile
CID 25142839
tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91318497
(2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide
CID 71146235
(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile
CID 91123391
3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
CID 18446066
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 81122408
(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
CID 11978098

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile (CID 18446075) is 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile is COc1ccc(CSC(C)(C)C(N)C(=O)N2CCCC2C#N)cc1.
What is the InChIKey of 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is MMDFQELJVUKDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-18(2,24-12-13-6-8-15(23-3)9-7-13)16(20)17(22)21-10-4-5-14(21)11-19/h6-9,14,16H,4-5,10,12,20H2,1-3H3.
What are the key properties of 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile?
1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 347.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 18446075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).