(2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide

C23H34F3N5O5 — CID 166149061

IUPAC(2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide
SMILESCC(C)O[C@@H]1C[C@@H](C(=O)NC(C#N)C[C@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C23H34F3N5O5/c1-12(2)36-15-9-16(19(33)29-14(10-27)8-13-6-7-28-18(13)32)31(11-15)20(34)17(22(3,4)5)30-21(35)23(24,25)26/h12-17H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14?,15-,16+,17-/m1/s1
InChIKeyMYBRJAHPHRMQLB-AKBNIOSXSA-N
MW517.55 g/mol
LogP1.01
Rot. Bonds8

About (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide (PubChem CID 166149061) has the molecular formula C23H34F3N5O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide
PubChem CID166149061
Molecular FormulaC23H34F3N5O5
Molecular Weight517.55 g/mol
Exact Mass517.25
IUPAC Name(2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide
SMILESCC(C)O[C@@H]1C[C@@H](C(=O)NC(C#N)C[C@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C23H34F3N5O5/c1-12(2)36-15-9-16(19(33)29-14(10-27)8-13-6-7-28-18(13)32)31(11-15)20(34)17(22(3,4)5)30-21(35)23(24,25)26/h12-17H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14?,15-,16+,17-/m1/s1
InChIKeyMYBRJAHPHRMQLB-AKBNIOSXSA-N
XLogP1.01
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
CID 167203423
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide
CID 177377310
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177377311
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 177377312
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177377313
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 143012179
N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine
CID 166149062
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide
CID 166149075
(4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-ethoxypyrrolidine-2-carboxamide
CID 166149097
(2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine
CID 166149104
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 167481529
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 167481596

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide (CID 166149061) is (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide is CC(C)O[C@@H]1C[C@@H](C(=O)NC(C#N)C[C@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1.
What is the InChIKey of (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide?
The InChIKey is MYBRJAHPHRMQLB-AKBNIOSXSA-N. The full InChI is InChI=1S/C23H34F3N5O5/c1-12(2)36-15-9-16(19(33)29-14(10-27)8-13-6-7-28-18(13)32)31(11-15)20(34)17(22(3,4)5)30-21(35)23(24,25)26/h12-17H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14?,15-,16+,17-/m1/s1.
What are the key properties of (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide?
(2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166149061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).