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

C37H40FN9O3 — CID 71000392

IUPAC2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-6-N,13-N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[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](Cc1ccc(F)cc1)NCC(=O)N(C(C)C#N)C1CC1)c1nn[nH]n1
InChIInChI=1S/C37H40FN9O3/c1-22(20-39)47(30-12-13-30)33(48)21-42-29(16-23-4-10-28(38)11-5-23)19-37(36-43-45-46-44-36)31-14-8-26(34(49)40-2)17-24(31)6-7-25-18-27(35(50)41-3)9-15-32(25)37/h4-5,8-11,14-15,17-18,22,29-30,42H,6-7,12-13,16,19,21H2,1-3H3,(H,40,49)(H,41,50)(H,43,44,45,46)/t22?,29-/m1/s1
InChIKeyDJYYTXZMIMFOHR-OLVCOQPYSA-N
MW677.79 g/mol
LogP2.99
Rot. Bonds12

About 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-6-N,13-N-dimethyl-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]-6-N,13-N-dimethyl-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 71000392) has the molecular formula C37H40FN9O3 and a molecular weight of 677.79 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-6-N,13-N-dimethyl-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]-6-N,13-N-dimethyl-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 CID71000392
Molecular FormulaC37H40FN9O3
Molecular Weight677.79 g/mol
Exact Mass677.32
IUPAC Name2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-6-N,13-N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[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](Cc1ccc(F)cc1)NCC(=O)N(C(C)C#N)C1CC1)c1nn[nH]n1
InChIInChI=1S/C37H40FN9O3/c1-22(20-39)47(30-12-13-30)33(48)21-42-29(16-23-4-10-28(38)11-5-23)19-37(36-43-45-46-44-36)31-14-8-26(34(49)40-2)17-24(31)6-7-25-18-27(35(50)41-3)9-15-32(25)37/h4-5,8-11,14-15,17-18,22,29-30,42H,6-7,12-13,16,19,21H2,1-3H3,(H,40,49)(H,41,50)(H,43,44,45,46)/t22?,29-/m1/s1
InChIKeyDJYYTXZMIMFOHR-OLVCOQPYSA-N
XLogP2.99
TPSA168.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.79
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-6-N,13-N-dimethyl-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]-6-N,13-N-dimethyl-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]-6-N,13-N-dimethyl-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 71000392) is 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-6-N,13-N-dimethyl-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]-6-N,13-N-dimethyl-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]-6-N,13-N-dimethyl-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 CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@@H](Cc1ccc(F)cc1)NCC(=O)N(C(C)C#N)C1CC1)c1nn[nH]n1.
What is the InChIKey of 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-6-N,13-N-dimethyl-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 DJYYTXZMIMFOHR-OLVCOQPYSA-N. The full InChI is InChI=1S/C37H40FN9O3/c1-22(20-39)47(30-12-13-30)33(48)21-42-29(16-23-4-10-28(38)11-5-23)19-37(36-43-45-46-44-36)31-14-8-26(34(49)40-2)17-24(31)6-7-25-18-27(35(50)41-3)9-15-32(25)37/h4-5,8-11,14-15,17-18,22,29-30,42H,6-7,12-13,16,19,21H2,1-3H3,(H,40,49)(H,41,50)(H,43,44,45,46)/t22?,29-/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[1-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]amino]-3-(4-fluorophenyl)propyl]-6-N,13-N-dimethyl-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]-6-N,13-N-dimethyl-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 677.79 g/mol, XLogP of 2.99, 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]-6-N,13-N-dimethyl-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 71000392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).