(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H40F3N5O5 — CID 167481690

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC(C)(C)[C@H](NC(=O)C1(C(F)(F)F)CCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
InChIInChI=1S/C28H40F3N5O5/c1-25(2)17-14-36(19(18(17)25)22(38)34-16(13-32)12-15-8-6-11-33-21(15)37)23(39)20(26(3,4)41-5)35-24(40)27(9-7-10-27)28(29,30)31/h15-20H,6-12,14H2,1-5H3,(H,33,37)(H,34,38)(H,35,40)/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyAEPACVWEAWOWGC-RPZLJYRGSA-N
MW583.65 g/mol
LogP2.04
Rot. Bonds9

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481690) has the molecular formula C28H40F3N5O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481690
Molecular FormulaC28H40F3N5O5
Molecular Weight583.65 g/mol
Exact Mass583.30
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC(C)(C)[C@H](NC(=O)C1(C(F)(F)F)CCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
InChIInChI=1S/C28H40F3N5O5/c1-25(2)17-14-36(19(18(17)25)22(38)34-16(13-32)12-15-8-6-11-33-21(15)37)23(39)20(26(3,4)41-5)35-24(40)27(9-7-10-27)28(29,30)31/h15-20H,6-12,14H2,1-5H3,(H,33,37)(H,34,38)(H,35,40)/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyAEPACVWEAWOWGC-RPZLJYRGSA-N
XLogP2.04
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-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-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481690) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COC(C)(C)[C@H](NC(=O)C1(C(F)(F)F)CCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is AEPACVWEAWOWGC-RPZLJYRGSA-N. The full InChI is InChI=1S/C28H40F3N5O5/c1-25(2)17-14-36(19(18(17)25)22(38)34-16(13-32)12-15-8-6-11-33-21(15)37)23(39)20(26(3,4)41-5)35-24(40)27(9-7-10-27)28(29,30)31/h15-20H,6-12,14H2,1-5H3,(H,33,37)(H,34,38)(H,35,40)/t15-,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 2.04, 9 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-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).