(2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H30N4O2S — CID 146358508

IUPAC(2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(C)N2CCc3ccccc32)cc1
InChIInChI=1S/C27H30N4O2S/c1-18-25(34-17-29-18)22-11-9-20(10-12-22)16-28-26(32)24-8-5-14-31(24)27(33)19(2)30-15-13-21-6-3-4-7-23(21)30/h3-4,6-7,9-12,17,19,24H,5,8,13-16H2,1-2H3,(H,28,32)/t19?,24-/m0/s1
InChIKeyJJFFQOIBBXICKQ-WIIYFNMSSA-N
MW474.63 g/mol
LogP4.18
Rot. Bonds6

About (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146358508) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146358508
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name(2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(C)N2CCc3ccccc32)cc1
InChIInChI=1S/C27H30N4O2S/c1-18-25(34-17-29-18)22-11-9-20(10-12-22)16-28-26(32)24-8-5-14-31(24)27(33)19(2)30-15-13-21-6-3-4-7-23(21)30/h3-4,6-7,9-12,17,19,24H,5,8,13-16H2,1-2H3,(H,28,32)/t19?,24-/m0/s1
InChIKeyJJFFQOIBBXICKQ-WIIYFNMSSA-N
XLogP4.18
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
(2S)-1-(2-cyclopentylpropanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358234
1-(3-methyl-2-pyridin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139571998
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
1-[3-methyl-2-(2-methyl-1H-imidazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156720322
1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142385872
1-[3-methyl-2-(5-methyl-1H-imidazol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142364815
1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166823259
(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142391064
1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167478574

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146358508) is (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(C)N2CCc3ccccc32)cc1.
What is the InChIKey of (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JJFFQOIBBXICKQ-WIIYFNMSSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-18-25(34-17-29-18)22-11-9-20(10-12-22)16-28-26(32)24-8-5-14-31(24)27(33)19(2)30-15-13-21-6-3-4-7-23(21)30/h3-4,6-7,9-12,17,19,24H,5,8,13-16H2,1-2H3,(H,28,32)/t19?,24-/m0/s1.
What are the key properties of (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,3-dihydroindol-1-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146358508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).