2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C35H36FN9O3 — CID 70933409

IUPAC2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCC(C#N)N(C(=O)CN[C@H](Cc1ccc(F)cc1)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)C1CC1
InChIInChI=1S/C35H36FN9O3/c1-20(18-37)45(28-10-11-28)31(46)19-40-27(14-21-2-8-26(36)9-3-21)17-35(34-41-43-44-42-34)29-12-6-24(32(38)47)15-22(29)4-5-23-16-25(33(39)48)7-13-30(23)35/h2-3,6-9,12-13,15-16,20,27-28,40H,4-5,10-11,14,17,19H2,1H3,(H2,38,47)(H2,39,48)(H,41,42,43,44)/t20?,27-/m1/s1
InChIKeyLDQSTJAEURQQGP-MQBBKVSDSA-N
MW649.73 g/mol
LogP2.46
Rot. Bonds12

About 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70933409) has the molecular formula C35H36FN9O3 and a molecular weight of 649.73 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-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-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70933409
Molecular FormulaC35H36FN9O3
Molecular Weight649.73 g/mol
Exact Mass649.29
IUPAC Name2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCC(C#N)N(C(=O)CN[C@H](Cc1ccc(F)cc1)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)C1CC1
InChIInChI=1S/C35H36FN9O3/c1-20(18-37)45(28-10-11-28)31(46)19-40-27(14-21-2-8-26(36)9-3-21)17-35(34-41-43-44-42-34)29-12-6-24(32(38)47)15-22(29)4-5-23-16-25(33(39)48)7-13-30(23)35/h2-3,6-9,12-13,15-16,20,27-28,40H,4-5,10-11,14,17,19H2,1H3,(H2,38,47)(H2,39,48)(H,41,42,43,44)/t20?,27-/m1/s1
InChIKeyLDQSTJAEURQQGP-MQBBKVSDSA-N
XLogP2.46
TPSA196.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-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-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-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-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70933409) is 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-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-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-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-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CC(C#N)N(C(=O)CN[C@H](Cc1ccc(F)cc1)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)C1CC1.
What is the InChIKey of 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is LDQSTJAEURQQGP-MQBBKVSDSA-N. The full InChI is InChI=1S/C35H36FN9O3/c1-20(18-37)45(28-10-11-28)31(46)19-40-27(14-21-2-8-26(36)9-3-21)17-35(34-41-43-44-42-34)29-12-6-24(32(38)47)15-22(29)4-5-23-16-25(33(39)48)7-13-30(23)35/h2-3,6-9,12-13,15-16,20,27-28,40H,4-5,10-11,14,17,19H2,1H3,(H2,38,47)(H2,39,48)(H,41,42,43,44)/t20?,27-/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-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 649.73 g/mol, XLogP of 2.46, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-2-(2H-tetrazol-5-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 70933409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).