2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C36H41N7O5 — CID 70933637

IUPAC2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC[C@H](CC1(c2nc(=O)on2C2CCCCC2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C36H41N7O5/c1-20(40-19-31(44)42-27(18-37)15-25-16-30(25)42)17-36(34-41-35(47)48-43(34)26-5-3-2-4-6-26)28-11-9-23(32(38)45)13-21(28)7-8-22-14-24(33(39)46)10-12-29(22)36/h9-14,20,25-27,30,40H,2-8,15-17,19H2,1H3,(H2,38,45)(H2,39,46)/t20-,25-,27?,30+/m1/s1
InChIKeyVYKZUVDKDREQTK-UMVVXNRRSA-N
MW651.77 g/mol
LogP2.85
Rot. Bonds9

About 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70933637) has the molecular formula C36H41N7O5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70933637
Molecular FormulaC36H41N7O5
Molecular Weight651.77 g/mol
Exact Mass651.32
IUPAC Name2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC[C@H](CC1(c2nc(=O)on2C2CCCCC2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C36H41N7O5/c1-20(40-19-31(44)42-27(18-37)15-25-16-30(25)42)17-36(34-41-35(47)48-43(34)26-5-3-2-4-6-26)28-11-9-23(32(38)45)13-21(28)7-8-22-14-24(33(39)46)10-12-29(22)36/h9-14,20,25-27,30,40H,2-8,15-17,19H2,1H3,(H2,38,45)(H2,39,46)/t20-,25-,27?,30+/m1/s1
InChIKeyVYKZUVDKDREQTK-UMVVXNRRSA-N
XLogP2.85
TPSA190.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70933637) is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.
What is the SMILES notation for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is C[C@H](CC1(c2nc(=O)on2C2CCCCC2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is VYKZUVDKDREQTK-UMVVXNRRSA-N. The full InChI is InChI=1S/C36H41N7O5/c1-20(40-19-31(44)42-27(18-37)15-25-16-30(25)42)17-36(34-41-35(47)48-43(34)26-5-3-2-4-6-26)28-11-9-23(32(38)45)13-21(28)7-8-22-14-24(33(39)46)10-12-29(22)36/h9-14,20,25-27,30,40H,2-8,15-17,19H2,1H3,(H2,38,45)(H2,39,46)/t20-,25-,27?,30+/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 651.77 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70933637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).