2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C38H40FN7O4 — CID 71000401

IUPAC2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N(C(C)C#N)C1CC1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C38H40FN7O4/c1-22(43-21-33(47)46(23(2)20-40)30-13-14-30)19-38(37-45-44-36(50-37)24-7-11-29(39)12-8-24)31-15-9-27(34(48)41-3)17-25(31)5-6-26-18-28(35(49)42-4)10-16-32(26)38/h7-12,15-18,22-23,30,43H,5-6,13-14,19,21H2,1-4H3,(H,41,48)(H,42,49)/t22-,23?/m0/s1
InChIKeyIGRFGQYWURGPOG-NQCNTLBGSA-N
MW677.78 g/mol
LogP4.30
Rot. Bonds11

About 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 71000401) has the molecular formula C38H40FN7O4 and a molecular weight of 677.78 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID71000401
Molecular FormulaC38H40FN7O4
Molecular Weight677.78 g/mol
Exact Mass677.31
IUPAC Name2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N(C(C)C#N)C1CC1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C38H40FN7O4/c1-22(43-21-33(47)46(23(2)20-40)30-13-14-30)19-38(37-45-44-36(50-37)24-7-11-29(39)12-8-24)31-15-9-27(34(48)41-3)17-25(31)5-6-26-18-28(35(49)42-4)10-16-32(26)38/h7-12,15-18,22-23,30,43H,5-6,13-14,19,21H2,1-4H3,(H,41,48)(H,42,49)/t22-,23?/m0/s1
InChIKeyIGRFGQYWURGPOG-NQCNTLBGSA-N
XLogP4.30
TPSA153.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.78
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 71000401) is 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[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-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@H](C)NCC(=O)N(C(C)C#N)C1CC1)c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is IGRFGQYWURGPOG-NQCNTLBGSA-N. The full InChI is InChI=1S/C38H40FN7O4/c1-22(43-21-33(47)46(23(2)20-40)30-13-14-30)19-38(37-45-44-36(50-37)24-7-11-29(39)12-8-24)31-15-9-27(34(48)41-3)17-25(31)5-6-26-18-28(35(49)42-4)10-16-32(26)38/h7-12,15-18,22-23,30,43H,5-6,13-14,19,21H2,1-4H3,(H,41,48)(H,42,49)/t22-,23?/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 677.78 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 71000401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).