2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide

C35H49N9O3 — CID 143415849

IUPAC2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide
SMILESCC1(C)C(C(N)=O)CCC2C1CCc1cc(C(N)=O)ccc1C2(C[C@H](NCC(=O)N1CCCC1C#N)C1CCCCC1)c1nn[nH]n1
InChIInChI=1S/C35H49N9O3/c1-34(2)26-13-10-22-17-23(31(37)46)11-12-25(22)35(33-40-42-43-41-33,27(26)14-15-28(34)32(38)47)18-29(21-7-4-3-5-8-21)39-20-30(45)44-16-6-9-24(44)19-36/h11-12,17,21,24,26-29,39H,3-10,13-16,18,20H2,1-2H3,(H2,37,46)(H2,38,47)(H,40,41,42,43)/t24?,26?,27?,28?,29-,35?/m0/s1
InChIKeyPQAVBWQOEHMRRT-QIKJHCTMSA-N
MW643.84 g/mol
LogP3.13
Rot. Bonds9

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide

2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide (PubChem CID 143415849) has the molecular formula C35H49N9O3 and a molecular weight of 643.84 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide
PubChem CID143415849
Molecular FormulaC35H49N9O3
Molecular Weight643.84 g/mol
Exact Mass643.40
IUPAC Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide
SMILESCC1(C)C(C(N)=O)CCC2C1CCc1cc(C(N)=O)ccc1C2(C[C@H](NCC(=O)N1CCCC1C#N)C1CCCCC1)c1nn[nH]n1
InChIInChI=1S/C35H49N9O3/c1-34(2)26-13-10-22-17-23(31(37)46)11-12-25(22)35(33-40-42-43-41-33,27(26)14-15-28(34)32(38)47)18-29(21-7-4-3-5-8-21)39-20-30(45)44-16-6-9-24(44)19-36/h11-12,17,21,24,26-29,39H,3-10,13-16,18,20H2,1-2H3,(H2,37,46)(H2,38,47)(H,40,41,42,43)/t24?,26?,27?,28?,29-,35?/m0/s1
InChIKeyPQAVBWQOEHMRRT-QIKJHCTMSA-N
XLogP3.13
TPSA196.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.84
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-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-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide?
The IUPAC name of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide (CID 143415849) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide.
What is the SMILES notation for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide is CC1(C)C(C(N)=O)CCC2C1CCc1cc(C(N)=O)ccc1C2(C[C@H](NCC(=O)N1CCCC1C#N)C1CCCCC1)c1nn[nH]n1.
What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide?
The InChIKey is PQAVBWQOEHMRRT-QIKJHCTMSA-N. The full InChI is InChI=1S/C35H49N9O3/c1-34(2)26-13-10-22-17-23(31(37)46)11-12-25(22)35(33-40-42-43-41-33,27(26)14-15-28(34)32(38)47)18-29(21-7-4-3-5-8-21)39-20-30(45)44-16-6-9-24(44)19-36/h11-12,17,21,24,26-29,39H,3-10,13-16,18,20H2,1-2H3,(H2,37,46)(H2,38,47)(H,40,41,42,43)/t24?,26?,27?,28?,29-,35?/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide?
2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide has a molecular weight of 643.84 g/mol, XLogP of 3.13, 9 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-cyclohexylethyl]-7,7-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-6,13-dicarboxamide is sourced from PubChem (CID 143415849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).