(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

C23H34F3N5O5 — CID 166149105

IUPAC(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
SMILESCC(C)O[C@@H]1CC(C(=O)N[C@H](C#N)CC2CCNC2=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+/m0/s1
InChIKeyMYBRJAHPHRMQLB-MNSQOIKPSA-N
MW517.55 g/mol
LogP1.01
Rot. Bonds8

About (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

(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 (PubChem CID 166149105) has the molecular formula C23H34F3N5O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166149105
Molecular FormulaC23H34F3N5O5
Molecular Weight517.55 g/mol
Exact Mass517.25
IUPAC Name(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
SMILESCC(C)O[C@@H]1CC(C(=O)N[C@H](C#N)CC2CCNC2=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+/m0/s1
InChIKeyMYBRJAHPHRMQLB-MNSQOIKPSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 166149105) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)O[C@@H]1CC(C(=O)N[C@H](C#N)CC2CCNC2=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1.
What is the InChIKey of (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?
The InChIKey is MYBRJAHPHRMQLB-MNSQOIKPSA-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+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 166149105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).