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

C21H30F3N5O5 — CID 170166918

IUPAC(2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)NC(C#N)C[C@@H]2CCNC2=O)N(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)21(22,23)24)18(32)29-10-13(34-4)8-14(29)17(31)27-12(9-25)7-11-5-6-26-16(11)30/h11-15H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12?,13-,14-,15?/m0/s1
InChIKeyZUJRNNHMLDPASD-COYCRWBJSA-N
MW489.50 g/mol
LogP0.23
Rot. Bonds7

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

(2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 170166918) has the molecular formula C21H30F3N5O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID170166918
Molecular FormulaC21H30F3N5O5
Molecular Weight489.50 g/mol
Exact Mass489.22
IUPAC Name(2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)NC(C#N)C[C@@H]2CCNC2=O)N(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)21(22,23)24)18(32)29-10-13(34-4)8-14(29)17(31)27-12(9-25)7-11-5-6-26-16(11)30/h11-15H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12?,13-,14-,15?/m0/s1
InChIKeyZUJRNNHMLDPASD-COYCRWBJSA-N
XLogP0.23
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide (CID 170166918) is (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)NC(C#N)C[C@@H]2CCNC2=O)N(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C1.
What is the InChIKey of (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is ZUJRNNHMLDPASD-COYCRWBJSA-N. The full InChI is InChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)21(22,23)24)18(32)29-10-13(34-4)8-14(29)17(31)27-12(9-25)7-11-5-6-26-16(11)30/h11-15H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12?,13-,14-,15?/m0/s1.
What are the key properties of (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170166918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).