2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

C37H53N9O2 — CID 143416146

IUPAC2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
SMILESC=C(NCC)C1CCC2C(CCc3cc(C(=O)NCC)ccc3C2(C[C@H](NCC(=O)N2CCCC2C#N)C2CCCC2)c2nn[nH]n2)C1
InChIInChI=1S/C37H53N9O2/c1-4-39-24(3)26-14-16-31-27(19-26)12-13-28-20-29(35(48)40-5-2)15-17-32(28)37(31,36-42-44-45-43-36)21-33(25-9-6-7-10-25)41-23-34(47)46-18-8-11-30(46)22-38/h15,17,20,25-27,30-31,33,39,41H,3-14,16,18-19,21,23H2,1-2H3,(H,40,48)(H,42,43,44,45)/t26?,27?,30?,31?,33-,37?/m0/s1
InChIKeyKAIMPRAWIKGHMW-IPYNHTDVSA-N
MW655.89 g/mol
LogP4.39
Rot. Bonds12

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (PubChem CID 143416146) has the molecular formula C37H53N9O2 and a molecular weight of 655.89 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
PubChem CID143416146
Molecular FormulaC37H53N9O2
Molecular Weight655.89 g/mol
Exact Mass655.43
IUPAC Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
SMILESC=C(NCC)C1CCC2C(CCc3cc(C(=O)NCC)ccc3C2(C[C@H](NCC(=O)N2CCCC2C#N)C2CCCC2)c2nn[nH]n2)C1
InChIInChI=1S/C37H53N9O2/c1-4-39-24(3)26-14-16-31-27(19-26)12-13-28-20-29(35(48)40-5-2)15-17-32(28)37(31,36-42-44-45-43-36)21-33(25-9-6-7-10-25)41-23-34(47)46-18-8-11-30(46)22-38/h15,17,20,25-27,30-31,33,39,41H,3-14,16,18-19,21,23H2,1-2H3,(H,40,48)(H,42,43,44,45)/t26?,27?,30?,31?,33-,37?/m0/s1
InChIKeyKAIMPRAWIKGHMW-IPYNHTDVSA-N
XLogP4.39
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.89
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide 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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The IUPAC name of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (CID 143416146) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is C=C(NCC)C1CCC2C(CCc3cc(C(=O)NCC)ccc3C2(C[C@H](NCC(=O)N2CCCC2C#N)C2CCCC2)c2nn[nH]n2)C1.
What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The InChIKey is KAIMPRAWIKGHMW-IPYNHTDVSA-N. The full InChI is InChI=1S/C37H53N9O2/c1-4-39-24(3)26-14-16-31-27(19-26)12-13-28-20-29(35(48)40-5-2)15-17-32(28)37(31,36-42-44-45-43-36)21-33(25-9-6-7-10-25)41-23-34(47)46-18-8-11-30(46)22-38/h15,17,20,25-27,30-31,33,39,41H,3-14,16,18-19,21,23H2,1-2H3,(H,40,48)(H,42,43,44,45)/t26?,27?,30?,31?,33-,37?/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide has a molecular weight of 655.89 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is sourced from PubChem (CID 143416146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).