N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide

C18H27N3O2S — CID 95300013

IUPACN-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C18H27N3O2S/c1-3-17(22)20-16(10-12-24-2)18(23)21-11-9-15(13-21)19-14-7-5-4-6-8-14/h4-8,15-16,19H,3,9-13H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyXWNXFBHDDRWJRD-CVEARBPZSA-N
MW349.50 g/mol
LogP2.35
Rot. Bonds8

About N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide

N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide (PubChem CID 95300013) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide
PubChem CID95300013
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C18H27N3O2S/c1-3-17(22)20-16(10-12-24-2)18(23)21-11-9-15(13-21)19-14-7-5-4-6-8-14/h4-8,15-16,19H,3,9-13H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyXWNXFBHDDRWJRD-CVEARBPZSA-N
XLogP2.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide with MolForge

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Related Compounds

1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid
CID 119349803
1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355151
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride
CID 119595934
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
4-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 46700486
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 56580966
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
2-bromo-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112765466
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide (CID 95300013) is N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](CCSC)C(=O)N1CC[C@@H](Nc2ccccc2)C1.
What is the InChIKey of N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide?
The InChIKey is XWNXFBHDDRWJRD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-17(22)20-16(10-12-24-2)18(23)21-11-9-15(13-21)19-14-7-5-4-6-8-14/h4-8,15-16,19H,3,9-13H2,1-2H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide?
N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide has a molecular weight of 349.50 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 95300013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).