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

C21H25F6N5O5 — CID 163283306

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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@H](COC(F)(F)F)NC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C21H25F6N5O5/c1-19(2)11-7-32(17(35)12(8-37-21(25,26)27)31-18(36)20(22,23)24)14(13(11)19)16(34)30-10(6-28)5-9-3-4-29-15(9)33/h9-14H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKeyQWMCNNRRRXULSO-LHEWDLALSA-N
MW541.45 g/mol
LogP0.59
Rot. Bonds8

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163283306) has the molecular formula C21H25F6N5O5 and a molecular weight of 541.45 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID163283306
Molecular FormulaC21H25F6N5O5
Molecular Weight541.45 g/mol
Exact Mass541.18
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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@H](COC(F)(F)F)NC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C21H25F6N5O5/c1-19(2)11-7-32(17(35)12(8-37-21(25,26)27)31-18(36)20(22,23)24)14(13(11)19)16(34)30-10(6-28)5-9-3-4-29-15(9)33/h9-14H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKeyQWMCNNRRRXULSO-LHEWDLALSA-N
XLogP0.59
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163283306) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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@H](COC(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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QWMCNNRRRXULSO-LHEWDLALSA-N. The full InChI is InChI=1S/C21H25F6N5O5/c1-19(2)11-7-32(17(35)12(8-37-21(25,26)27)31-18(36)20(22,23)24)14(13(11)19)16(34)30-10(6-28)5-9-3-4-29-15(9)33/h9-14H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t9-,10-,11-,12-,13-,14-/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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 541.45 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163283306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).