(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H38F3N5O5 — CID 167482323

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)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/C27H38F3N5O5/c1-14(40-26(4)8-6-9-26)19(34-24(39)27(28,29)30)23(38)35-13-17-18(25(17,2)3)20(35)22(37)33-16(12-31)11-15-7-5-10-32-21(15)36/h14-20H,5-11,13H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)/t14-,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeySGFJXHWIYUDHSD-WDCLZLQXSA-N
MW569.63 g/mol
LogP1.79
Rot. Bonds9

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167482323) has the molecular formula C27H38F3N5O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167482323
Molecular FormulaC27H38F3N5O5
Molecular Weight569.63 g/mol
Exact Mass569.28
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)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/C27H38F3N5O5/c1-14(40-26(4)8-6-9-26)19(34-24(39)27(28,29)30)23(38)35-13-17-18(25(17,2)3)20(35)22(37)33-16(12-31)11-15-7-5-10-32-21(15)36/h14-20H,5-11,13H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)/t14-,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeySGFJXHWIYUDHSD-WDCLZLQXSA-N
XLogP1.79
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167482323) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is SGFJXHWIYUDHSD-WDCLZLQXSA-N. The full InChI is InChI=1S/C27H38F3N5O5/c1-14(40-26(4)8-6-9-26)19(34-24(39)27(28,29)30)23(38)35-13-17-18(25(17,2)3)20(35)22(37)33-16(12-31)11-15-7-5-10-32-21(15)36/h14-20H,5-11,13H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)/t14-,15+,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 1.79, 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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167482323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).