1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide

C20H26ClF2N7O2 — CID 11754447

IUPAC1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H](N)C(=O)N1CC(F)(F)CC1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C20H26ClF2N7O2/c1-19(2,3)7-14(24)18(32)29-10-20(22,23)8-16(29)17(31)25-9-12-6-13(21)4-5-15(12)30-11-26-27-28-30/h4-6,11,14,16H,7-10,24H2,1-3H3,(H,25,31)/t14-,16?/m1/s1
InChIKeyONAQXABDFKVOJZ-IURRXHLWSA-N
MW469.92 g/mol
LogP1.93
Rot. Bonds6

About 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide

1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 11754447) has the molecular formula C20H26ClF2N7O2 and a molecular weight of 469.92 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID11754447
Molecular FormulaC20H26ClF2N7O2
Molecular Weight469.92 g/mol
Exact Mass469.18
IUPAC Name1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H](N)C(=O)N1CC(F)(F)CC1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C20H26ClF2N7O2/c1-19(2,3)7-14(24)18(32)29-10-20(22,23)8-16(29)17(31)25-9-12-6-13(21)4-5-15(12)30-11-26-27-28-30/h4-6,11,14,16H,7-10,24H2,1-3H3,(H,25,31)/t14-,16?/m1/s1
InChIKeyONAQXABDFKVOJZ-IURRXHLWSA-N
XLogP1.93
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-tetrazol-1-yl-benzyl)-acetamide
CID 44333061
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 59402125
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 44332934
(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154104
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154144
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154145
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154146
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154182
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154183
(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154184
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154329
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154332

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 11754447) is 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide is CC(C)(C)C[C@@H](N)C(=O)N1CC(F)(F)CC1C(=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is ONAQXABDFKVOJZ-IURRXHLWSA-N. The full InChI is InChI=1S/C20H26ClF2N7O2/c1-19(2,3)7-14(24)18(32)29-10-20(22,23)8-16(29)17(31)25-9-12-6-13(21)4-5-15(12)30-11-26-27-28-30/h4-6,11,14,16H,7-10,24H2,1-3H3,(H,25,31)/t14-,16?/m1/s1.
What are the key properties of 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide?
1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 469.92 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 11754447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).