(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H27F6N5O4 — CID 163283236

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)C(CCC(F)(F)F)NC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C22H27F6N5O4/c1-20(2)12-9-33(18(36)13(3-5-21(23,24)25)32-19(37)22(26,27)28)15(14(12)20)17(35)31-11(8-29)7-10-4-6-30-16(10)34/h10-15H,3-7,9H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)/t10-,11-,12-,13?,14-,15-/m0/s1
InChIKeySKPHSTUDURJNOT-KGVQPDQQSA-N
MW539.48 g/mol
LogP1.39
Rot. Bonds8

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163283236) has the molecular formula C22H27F6N5O4 and a molecular weight of 539.48 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID163283236
Molecular FormulaC22H27F6N5O4
Molecular Weight539.48 g/mol
Exact Mass539.20
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)C(CCC(F)(F)F)NC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C22H27F6N5O4/c1-20(2)12-9-33(18(36)13(3-5-21(23,24)25)32-19(37)22(26,27)28)15(14(12)20)17(35)31-11(8-29)7-10-4-6-30-16(10)34/h10-15H,3-7,9H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)/t10-,11-,12-,13?,14-,15-/m0/s1
InChIKeySKPHSTUDURJNOT-KGVQPDQQSA-N
XLogP1.39
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163283236) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)C(CCC(F)(F)F)NC(=O)C(F)(F)F)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is SKPHSTUDURJNOT-KGVQPDQQSA-N. The full InChI is InChI=1S/C22H27F6N5O4/c1-20(2)12-9-33(18(36)13(3-5-21(23,24)25)32-19(37)22(26,27)28)15(14(12)20)17(35)31-11(8-29)7-10-4-6-30-16(10)34/h10-15H,3-7,9H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)/t10-,11-,12-,13?,14-,15-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 539.48 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163283236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).