(3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide

C18H26N2O2S — CID 37081636

IUPAC(3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN1C[C@@H](C(=O)NCCCSc2ccccc2)CC1=O
InChIInChI=1S/C18H26N2O2S/c1-14(2)12-20-13-15(11-17(20)21)18(22)19-9-6-10-23-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyKMSQEVMHPHOBBA-HNNXBMFYSA-N
MW334.49 g/mol
LogP2.79
Rot. Bonds8

About (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide

(3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide (PubChem CID 37081636) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide
PubChem CID37081636
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN1C[C@@H](C(=O)NCCCSc2ccccc2)CC1=O
InChIInChI=1S/C18H26N2O2S/c1-14(2)12-20-13-15(11-17(20)21)18(22)19-9-6-10-23-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyKMSQEVMHPHOBBA-HNNXBMFYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropyl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46109453
N-(3-methylbutyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 47025507
6-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 43352899
1-(2-methylpropyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 113182040
(3R)-1-(2-methylpropyl)-5-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 51940146
1-(2-methylpropanoyl)-N-(3-phenylsulfanylpropyl)piperidine-4-carboxamide
CID 38572415
1-(2-methylpropyl)-5-oxo-N-(3-pyrazol-1-ylpropyl)pyrrolidine-3-carboxamide
CID 47025566
(3S)-1-(2-methylpropyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125427
(3S)-1-(2-methylpropyl)-5-oxo-N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 51936826
N-(3-hydroxy-4-methoxybutyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 103877477
1-(3-methylbutyl)-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 46110084
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94068245

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide (CID 37081636) is (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide is CC(C)CN1C[C@@H](C(=O)NCCCSc2ccccc2)CC1=O.
What is the InChIKey of (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is KMSQEVMHPHOBBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-14(2)12-20-13-15(11-17(20)21)18(22)19-9-6-10-23-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide?
(3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 334.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylpropyl)-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 37081636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).