(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide

C32H39N7O3 — CID 10231601

IUPAC(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide
SMILESN#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(O)cc3)CCN2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H39N7O3/c33-18-24-6-8-26(9-7-24)21-38-23-34-19-28(38)14-15-35-31(41)30-22-37(20-25-10-12-29(40)13-11-25)16-17-39(30)32(42)36-27-4-2-1-3-5-27/h6-13,19,23,27,30,40H,1-5,14-17,20-22H2,(H,35,41)(H,36,42)/t30-/m1/s1
InChIKeyGLNUKGYAVHTOMF-SSEXGKCCSA-N
MW569.71 g/mol
LogP3.40
Rot. Bonds9

About (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide

(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide (PubChem CID 10231601) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide
PubChem CID10231601
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC Name(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide
SMILESN#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(O)cc3)CCN2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H39N7O3/c33-18-24-6-8-26(9-7-24)21-38-23-34-19-28(38)14-15-35-31(41)30-22-37(20-25-10-12-29(40)13-11-25)16-17-39(30)32(42)36-27-4-2-1-3-5-27/h6-13,19,23,27,30,40H,1-5,14-17,20-22H2,(H,35,41)(H,36,42)/t30-/m1/s1
InChIKeyGLNUKGYAVHTOMF-SSEXGKCCSA-N
XLogP3.40
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide?
The IUPAC name of (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide (CID 10231601) is (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide?
The canonical SMILES for (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CN(Cc3ccc(O)cc3)CCN2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide?
The InChIKey is GLNUKGYAVHTOMF-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H39N7O3/c33-18-24-6-8-26(9-7-24)21-38-23-34-19-28(38)14-15-35-31(41)30-22-37(20-25-10-12-29(40)13-11-25)16-17-39(30)32(42)36-27-4-2-1-3-5-27/h6-13,19,23,27,30,40H,1-5,14-17,20-22H2,(H,35,41)(H,36,42)/t30-/m1/s1.
What are the key properties of (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide?
(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide has a molecular weight of 569.71 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide is sourced from PubChem (CID 10231601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).