2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide

C31H36N6O4 — CID 70646793

IUPAC2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C(N)=O
InChIInChI=1S/C31H36N6O4/c1-17(36-16-27(38)37-23(15-32)12-22-13-26(22)37)14-31(30(33)41)24-8-6-20(28(39)34-2)10-18(24)4-5-19-11-21(29(40)35-3)7-9-25(19)31/h6-11,17,22-23,26,36H,4-5,12-14,16H2,1-3H3,(H2,33,41)(H,34,39)(H,35,40)/t17-,22+,23?,26-/m0/s1
InChIKeyKECCBBWFLRLGDD-OQZCYAIVSA-N
MW556.67 g/mol
LogP1.16
Rot. Bonds8

About 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide

2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide (PubChem CID 70646793) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide
PubChem CID70646793
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C(N)=O
InChIInChI=1S/C31H36N6O4/c1-17(36-16-27(38)37-23(15-32)12-22-13-26(22)37)14-31(30(33)41)24-8-6-20(28(39)34-2)10-18(24)4-5-19-11-21(29(40)35-3)7-9-25(19)31/h6-11,17,22-23,26,36H,4-5,12-14,16H2,1-3H3,(H2,33,41)(H,34,39)(H,35,40)/t17-,22+,23?,26-/m0/s1
InChIKeyKECCBBWFLRLGDD-OQZCYAIVSA-N
XLogP1.16
TPSA157.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide?
The IUPAC name of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide (CID 70646793) is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide.
What is the SMILES notation for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide is CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C(N)=O.
What is the InChIKey of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide?
The InChIKey is KECCBBWFLRLGDD-OQZCYAIVSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-17(36-16-27(38)37-23(15-32)12-22-13-26(22)37)14-31(30(33)41)24-8-6-20(28(39)34-2)10-18(24)4-5-19-11-21(29(40)35-3)7-9-25(19)31/h6-11,17,22-23,26,36H,4-5,12-14,16H2,1-3H3,(H2,33,41)(H,34,39)(H,35,40)/t17-,22+,23?,26-/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide?
2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide has a molecular weight of 556.67 g/mol, XLogP of 1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6,13-tricarboxamide is sourced from PubChem (CID 70646793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).