N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide

C35H48F2N4O4 — CID 166535409

IUPACN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)CCOCCCN1CCCC1)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C35H48F2N4O4/c1-24(25-13-15-26(16-14-25)31-27(36)10-7-11-28(31)37)38-33(43)29-12-8-21-41(29)34(44)32(35(2,3)4)39-30(42)17-23-45-22-9-20-40-18-5-6-19-40/h7,10-11,13-16,24,29,32H,5-6,8-9,12,17-23H2,1-4H3,(H,38,43)(H,39,42)/t24?,29?,32-/m1/s1
InChIKeyCETBSQICBPEQCC-WZVKSPBRSA-N
MW626.79 g/mol
LogP5.22
Rot. Bonds13

About N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide

N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 166535409) has the molecular formula C35H48F2N4O4 and a molecular weight of 626.79 g/mol. Its IUPAC name is N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID166535409
Molecular FormulaC35H48F2N4O4
Molecular Weight626.79 g/mol
Exact Mass626.36
IUPAC NameN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)CCOCCCN1CCCC1)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C35H48F2N4O4/c1-24(25-13-15-26(16-14-25)31-27(36)10-7-11-28(31)37)38-33(43)29-12-8-21-41(29)34(44)32(35(2,3)4)39-30(42)17-23-45-22-9-20-40-18-5-6-19-40/h7,10-11,13-16,24,29,32H,5-6,8-9,12,17-23H2,1-4H3,(H,38,43)(H,39,42)/t24?,29?,32-/m1/s1
InChIKeyCETBSQICBPEQCC-WZVKSPBRSA-N
XLogP5.22
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal
CID 166535542
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166536192
1-[2-(6-formamidohexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166823471
tert-butyl N-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate;ethane
CID 170976157
(2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170244647
(E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid
CID 170976597
(2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167181175
(2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535673
1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171837534
(2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167181329
(2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175216148

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 166535409) is N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)CCOCCCN1CCCC1)C(C)(C)C)c1ccc(-c2c(F)cccc2F)cc1.
What is the InChIKey of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is CETBSQICBPEQCC-WZVKSPBRSA-N. The full InChI is InChI=1S/C35H48F2N4O4/c1-24(25-13-15-26(16-14-25)31-27(36)10-7-11-28(31)37)38-33(43)29-12-8-21-41(29)34(44)32(35(2,3)4)39-30(42)17-23-45-22-9-20-40-18-5-6-19-40/h7,10-11,13-16,24,29,32H,5-6,8-9,12,17-23H2,1-4H3,(H,38,43)(H,39,42)/t24?,29?,32-/m1/s1.
What are the key properties of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide?
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 626.79 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).