N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide

C18H27N3O2S — CID 94802493

IUPACN-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCCCCS[C@H](C)C(=O)Nc1ccccc1NC(=O)N1CCCC1
InChIInChI=1S/C18H27N3O2S/c1-3-4-13-24-14(2)17(22)19-15-9-5-6-10-16(15)20-18(23)21-11-7-8-12-21/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyOHWBICNSZXNLBI-CQSZACIVSA-N
MW349.50 g/mol
LogP4.17
Rot. Bonds7

About N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide

N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 94802493) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID94802493
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCCCCS[C@H](C)C(=O)Nc1ccccc1NC(=O)N1CCCC1
InChIInChI=1S/C18H27N3O2S/c1-3-4-13-24-14(2)17(22)19-15-9-5-6-10-16(15)20-18(23)21-11-7-8-12-21/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyOHWBICNSZXNLBI-CQSZACIVSA-N
XLogP4.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081
2-butylsulfanyl-N-(2-phenylphenyl)propanamide
CID 112781235
N-[2-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161334
1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206646
2-[2-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
CID 62536138
2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide
CID 82180215
N-[2-[1-(ethylamino)ethyl]phenyl]azepane-1-carboxamide
CID 79157491
N-[2-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]pyrrolidine-1-carboxamide
CID 60534416
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
N-(2-cyanophenyl)-2-propylsulfanylpropanamide
CID 43188543
(2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide
CID 97341983
2-(3-hydroxypropylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 82181810

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide (CID 94802493) is N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide is CCCCS[C@H](C)C(=O)Nc1ccccc1NC(=O)N1CCCC1.
What is the InChIKey of N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is OHWBICNSZXNLBI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-4-13-24-14(2)17(22)19-15-9-5-6-10-16(15)20-18(23)21-11-7-8-12-21/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,19,22)(H,20,23)/t14-/m1/s1.
What are the key properties of N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 94802493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).