2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C36H45N9O3 — CID 70647287

IUPAC2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@H](NCC(=O)N1CCCC1C#N)C1CCCC1)c1nn[nH]n1
InChIInChI=1S/C36H45N9O3/c1-43(2)33(47)26-13-15-29-24(18-26)11-12-25-19-27(34(48)44(3)4)14-16-30(25)36(29,35-39-41-42-40-35)20-31(23-8-5-6-9-23)38-22-32(46)45-17-7-10-28(45)21-37/h13-16,18-19,23,28,31,38H,5-12,17,20,22H2,1-4H3,(H,39,40,41,42)/t28?,31-/m0/s1
InChIKeyWYDLHIQKCSPCAX-JFINJBMXSA-N
MW651.82 g/mol
LogP3.09
Rot. Bonds9

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 70647287) has the molecular formula C36H45N9O3 and a molecular weight of 651.82 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 CID70647287
Molecular FormulaC36H45N9O3
Molecular Weight651.82 g/mol
Exact Mass651.36
IUPAC Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@H](NCC(=O)N1CCCC1C#N)C1CCCC1)c1nn[nH]n1
InChIInChI=1S/C36H45N9O3/c1-43(2)33(47)26-13-15-29-24(18-26)11-12-25-19-27(34(48)44(3)4)14-16-30(25)36(29,35-39-41-42-40-35)20-31(23-8-5-6-9-23)38-22-32(46)45-17-7-10-28(45)21-37/h13-16,18-19,23,28,31,38H,5-12,17,20,22H2,1-4H3,(H,39,40,41,42)/t28?,31-/m0/s1
InChIKeyWYDLHIQKCSPCAX-JFINJBMXSA-N
XLogP3.09
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.82
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 70647287) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 CN(C)C(=O)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@H](NCC(=O)N1CCCC1C#N)C1CCCC1)c1nn[nH]n1.
What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 WYDLHIQKCSPCAX-JFINJBMXSA-N. The full InChI is InChI=1S/C36H45N9O3/c1-43(2)33(47)26-13-15-29-24(18-26)11-12-25-19-27(34(48)44(3)4)14-16-30(25)36(29,35-39-41-42-40-35)20-31(23-8-5-6-9-23)38-22-32(46)45-17-7-10-28(45)21-37/h13-16,18-19,23,28,31,38H,5-12,17,20,22H2,1-4H3,(H,39,40,41,42)/t28?,31-/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopentylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 651.82 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 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]-6-N,6-N,13-N,13-N-tetramethyl-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 70647287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).