N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide

C33H42F2N6O3 — CID 158096904

IUPACN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)nn1)C(C)(C)C
InChIInChI=1S/C33H42F2N6O3/c1-6-22(2)30(42)36-29(33(3,4)5)32(44)40-18-7-8-27(40)20-39(19-17-23-9-11-24(34)12-10-23)31(43)28-21-41(38-37-28)26-15-13-25(35)14-16-26/h9-16,21-22,27,29H,6-8,17-20H2,1-5H3,(H,36,42)/t22-,27+,29-/m1/s1
InChIKeyFOTWDUGWFSHUPY-KBKXWFDOSA-N
MW608.73 g/mol
LogP4.80
Rot. Bonds11

About N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide (PubChem CID 158096904) has the molecular formula C33H42F2N6O3 and a molecular weight of 608.73 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide
PubChem CID158096904
Molecular FormulaC33H42F2N6O3
Molecular Weight608.73 g/mol
Exact Mass608.33
IUPAC NameN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)nn1)C(C)(C)C
InChIInChI=1S/C33H42F2N6O3/c1-6-22(2)30(42)36-29(33(3,4)5)32(44)40-18-7-8-27(40)20-39(19-17-23-9-11-24(34)12-10-23)31(43)28-21-41(38-37-28)26-15-13-25(35)14-16-26/h9-16,21-22,27,29H,6-8,17-20H2,1-5H3,(H,36,42)/t22-,27+,29-/m1/s1
InChIKeyFOTWDUGWFSHUPY-KBKXWFDOSA-N
XLogP4.80
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.73
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxamide
CID 157373397
(2R)-N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[3-(4-fluorophenyl)-2-oxopropanoyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 159463681
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 157238983
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 157172300
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
CID 148822387
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-propan-2-ylimidazole-4-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445159
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenoxy]-N-(2-phenylethyl)benzamide
CID 157412817
N-[[(2S)-1-[(2S)-3-(dimethylamino)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 159536870
N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide
CID 123541848
N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 77445345
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane
CID 158450534
tert-butyl N-[1-[[1-[2-[2-[6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbonyl-[2-(4-fluorophenyl)ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123805427

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide (CID 158096904) is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)nn1)C(C)(C)C.
What is the InChIKey of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide?
The InChIKey is FOTWDUGWFSHUPY-KBKXWFDOSA-N. The full InChI is InChI=1S/C33H42F2N6O3/c1-6-22(2)30(42)36-29(33(3,4)5)32(44)40-18-7-8-27(40)20-39(19-17-23-9-11-24(34)12-10-23)31(43)28-21-41(38-37-28)26-15-13-25(35)14-16-26/h9-16,21-22,27,29H,6-8,17-20H2,1-5H3,(H,36,42)/t22-,27+,29-/m1/s1.
What are the key properties of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide?
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide has a molecular weight of 608.73 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 158096904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).