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

C21H30F3N5O5 — CID 169193403

IUPAC(2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@@H]1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)21(22,23)24)18(32)29-8-6-13(34-4)14(29)17(31)27-12(10-25)9-11-5-7-26-16(11)30/h11-15H,5-9H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12-,13+,14+,15+/m0/s1
InChIKeyZAQBLFQOZPFKFK-VQJWOFKYSA-N
MW489.50 g/mol
LogP0.23
Rot. Bonds7

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

(2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide (PubChem CID 169193403) has the molecular formula C21H30F3N5O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
PubChem CID169193403
Molecular FormulaC21H30F3N5O5
Molecular Weight489.50 g/mol
Exact Mass489.22
IUPAC Name(2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@@H]1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)21(22,23)24)18(32)29-8-6-13(34-4)14(29)17(31)27-12(10-25)9-11-5-7-26-16(11)30/h11-15H,5-9H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12-,13+,14+,15+/m0/s1
InChIKeyZAQBLFQOZPFKFK-VQJWOFKYSA-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 (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide (CID 169193403) is (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide is CO[C@@H]1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is ZAQBLFQOZPFKFK-VQJWOFKYSA-N. The full InChI is InChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)21(22,23)24)18(32)29-8-6-13(34-4)14(29)17(31)27-12(10-25)9-11-5-7-26-16(11)30/h11-15H,5-9H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide?
(2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-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 (2R,3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169193403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).