(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid

C21H36N2O5S — CID 58715260

IUPAC(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](SC2CCCCC2)CC1C(=O)O)C(C)C
InChIInChI=1S/C21H36N2O5S/c1-13(2)12-28-21(27)22-18(14(3)4)19(24)23-11-16(10-17(23)20(25)26)29-15-8-6-5-7-9-15/h13-18H,5-12H2,1-4H3,(H,22,27)(H,25,26)/t16-,17?,18+/m1/s1
InChIKeyXCOZWQLDQWIEKF-BLAYRMRBSA-N
MW428.60 g/mol
LogP3.51
Rot. Bonds8

About (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid

(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58715260) has the molecular formula C21H36N2O5S and a molecular weight of 428.60 g/mol. Its IUPAC name is (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID58715260
Molecular FormulaC21H36N2O5S
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC Name(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](SC2CCCCC2)CC1C(=O)O)C(C)C
InChIInChI=1S/C21H36N2O5S/c1-13(2)12-28-21(27)22-18(14(3)4)19(24)23-11-16(10-17(23)20(25)26)29-15-8-6-5-7-9-15/h13-18H,5-12H2,1-4H3,(H,22,27)(H,25,26)/t16-,17?,18+/m1/s1
InChIKeyXCOZWQLDQWIEKF-BLAYRMRBSA-N
XLogP3.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 11595335
CID 23435303
CID 23435303
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 11501269
2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 70022602
(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
CID 115539558
(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 58663929
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
CID 70023441
1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 58605803
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid (CID 58715260) is (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](SC2CCCCC2)CC1C(=O)O)C(C)C.
What is the InChIKey of (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XCOZWQLDQWIEKF-BLAYRMRBSA-N. The full InChI is InChI=1S/C21H36N2O5S/c1-13(2)12-28-21(27)22-18(14(3)4)19(24)23-11-16(10-17(23)20(25)26)29-15-8-6-5-7-9-15/h13-18H,5-12H2,1-4H3,(H,22,27)(H,25,26)/t16-,17?,18+/m1/s1.
What are the key properties of (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid?
(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 428.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58715260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).