(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide

C18H27N3O2S — CID 72921123

IUPAC(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CCSCc2ccccc2)CN1C
InChIInChI=1S/C18H27N3O2S/c1-3-19-18(23)16-11-15(12-21(16)2)20-17(22)9-10-24-13-14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-/m0/s1
InChIKeyNVZJFBAWFHYIDR-HOTGVXAUSA-N
MW349.50 g/mol
LogP1.63
Rot. Bonds8

About (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide

(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide (PubChem CID 72921123) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide
PubChem CID72921123
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CCSCc2ccccc2)CN1C
InChIInChI=1S/C18H27N3O2S/c1-3-19-18(23)16-11-15(12-21(16)2)20-17(22)9-10-24-13-14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-/m0/s1
InChIKeyNVZJFBAWFHYIDR-HOTGVXAUSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-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

3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 135089627
(2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 59895171
N-ethyl-1-methyl-4-[[2-[(4-methylphenyl)methyl]benzoyl]amino]pyrrolidine-2-carboxamide
CID 156607252
1-acetyl-N-ethyl-4-(3-phenoxypropanoylamino)pyrrolidine-2-carboxamide
CID 156604328
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 72907535
(2S,4S)-N-ethyl-1-(3-methylsulfanylpropanoyl)-4-[(2-pyridin-3-ylacetyl)amino]pyrrolidine-2-carboxamide
CID 72935961
N-ethyl-4-[[3-(3-fluorophenyl)benzoyl]amino]-1-methylpyrrolidine-2-carboxamide
CID 156607245
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72838677
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 72881104
2-[(2-benzylsulfanylacetyl)amino]-N-ethylacetamide
CID 9289997

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide (CID 72921123) is (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)CCSCc2ccccc2)CN1C.
What is the InChIKey of (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide?
The InChIKey is NVZJFBAWFHYIDR-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-19-18(23)16-11-15(12-21(16)2)20-17(22)9-10-24-13-14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 72921123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).