(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

C21H27F6N5O5 — CID 177377310

IUPAC(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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](OC(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H27F6N5O5/c1-19(2,3)14(31-18(36)20(22,23)24)17(35)32-9-12(37-21(25,26)27)7-13(32)16(34)30-11(8-28)6-10-4-5-29-15(10)33/h10-14H,4-7,9H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t10-,11-,12+,13-,14+/m0/s1
InChIKeyWUDUXUAAPPLNQJ-PDWCTOEPSA-N
MW543.47 g/mol
LogP1.12
Rot. Bonds7

About (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

(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 (PubChem CID 177377310) has the molecular formula C21H27F6N5O5 and a molecular weight of 543.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177377310
Molecular FormulaC21H27F6N5O5
Molecular Weight543.47 g/mol
Exact Mass543.19
IUPAC Name(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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](OC(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H27F6N5O5/c1-19(2,3)14(31-18(36)20(22,23)24)17(35)32-9-12(37-21(25,26)27)7-13(32)16(34)30-11(8-28)6-10-4-5-29-15(10)33/h10-14H,4-7,9H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t10-,11-,12+,13-,14+/m0/s1
InChIKeyWUDUXUAAPPLNQJ-PDWCTOEPSA-N
XLogP1.12
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](OC(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (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?
The InChIKey is WUDUXUAAPPLNQJ-PDWCTOEPSA-N. The full InChI is InChI=1S/C21H27F6N5O5/c1-19(2,3)14(31-18(36)20(22,23)24)17(35)32-9-12(37-21(25,26)27)7-13(32)16(34)30-11(8-28)6-10-4-5-29-15(10)33/h10-14H,4-7,9H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t10-,11-,12+,13-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.47 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177377310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).