(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

C23H35F3N6O5 — CID 166149097

IUPAC(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
SMILESCCO[C@@H]1CC(C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)NCC(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C23H35F3N6O5/c1-5-37-15-9-16(19(34)30-14(10-27)8-13-6-7-28-18(13)33)32(11-15)20(35)17(22(2,3)4)31-21(36)29-12-23(24,25)26/h13-17H,5-9,11-12H2,1-4H3,(H,28,33)(H,30,34)(H2,29,31,36)/t13-,14-,15+,16?,17+/m0/s1
InChIKeyWZXLKEFVRVUOFB-PQAIKRCPSA-N
MW532.56 g/mol
LogP0.80
Rot. Bonds9

About (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

(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 (PubChem CID 166149097) has the molecular formula C23H35F3N6O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166149097
Molecular FormulaC23H35F3N6O5
Molecular Weight532.56 g/mol
Exact Mass532.26
IUPAC Name(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
SMILESCCO[C@@H]1CC(C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)NCC(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C23H35F3N6O5/c1-5-37-15-9-16(19(34)30-14(10-27)8-13-6-7-28-18(13)33)32(11-15)20(35)17(22(2,3)4)31-21(36)29-12-23(24,25)26/h13-17H,5-9,11-12H2,1-4H3,(H,28,33)(H,30,34)(H2,29,31,36)/t13-,14-,15+,16?,17+/m0/s1
InChIKeyWZXLKEFVRVUOFB-PQAIKRCPSA-N
XLogP0.80
TPSA152.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@H]1CC(C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)NCC(F)(F)F)C(C)(C)C)C1.
What is the InChIKey of (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?
The InChIKey is WZXLKEFVRVUOFB-PQAIKRCPSA-N. The full InChI is InChI=1S/C23H35F3N6O5/c1-5-37-15-9-16(19(34)30-14(10-27)8-13-6-7-28-18(13)33)32(11-15)20(35)17(22(2,3)4)31-21(36)29-12-23(24,25)26/h13-17H,5-9,11-12H2,1-4H3,(H,28,33)(H,30,34)(H2,29,31,36)/t13-,14-,15+,16?,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.56 g/mol, XLogP of 0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166149097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).