5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide

C35H43N9O5 — CID 58646660

IUPAC5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
SMILESCc1ccc(OCC2CCCCC2)c(NC(=O)c2cc(C(=O)Nc3nn[nH]n3)nn2CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)c1
InChIInChI=1S/C35H43N9O5/c1-23-16-17-31(49-22-25-12-6-3-7-13-25)27(18-23)37-34(47)29-19-28(33(46)38-35-39-42-43-40-35)41-44(29)20-32(45)36-26-14-8-9-15-30(26)48-21-24-10-4-2-5-11-24/h2,4-5,10-11,16-19,25-26,30H,3,6-9,12-15,20-22H2,1H3,(H,36,45)(H,37,47)(H2,38,39,40,42,43,46)/t26-,30-/m0/s1
InChIKeyZUAMHVJCVZBADD-YZNIXAGQSA-N
MW669.79 g/mol
LogP4.81
Rot. Bonds13

About 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide

5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide (PubChem CID 58646660) has the molecular formula C35H43N9O5 and a molecular weight of 669.79 g/mol. Its IUPAC name is 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
PubChem CID58646660
Molecular FormulaC35H43N9O5
Molecular Weight669.79 g/mol
Exact Mass669.34
IUPAC Name5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
SMILESCc1ccc(OCC2CCCCC2)c(NC(=O)c2cc(C(=O)Nc3nn[nH]n3)nn2CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)c1
InChIInChI=1S/C35H43N9O5/c1-23-16-17-31(49-22-25-12-6-3-7-13-25)27(18-23)37-34(47)29-19-28(33(46)38-35-39-42-43-40-35)41-44(29)20-32(45)36-26-14-8-9-15-30(26)48-21-24-10-4-2-5-11-24/h2,4-5,10-11,16-19,25-26,30H,3,6-9,12-15,20-22H2,1H3,(H,36,45)(H,37,47)(H2,38,39,40,42,43,46)/t26-,30-/m0/s1
InChIKeyZUAMHVJCVZBADD-YZNIXAGQSA-N
XLogP4.81
TPSA178.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.79
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide (CID 58646660) is 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide is Cc1ccc(OCC2CCCCC2)c(NC(=O)c2cc(C(=O)Nc3nn[nH]n3)nn2CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)c1.
What is the InChIKey of 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide?
The InChIKey is ZUAMHVJCVZBADD-YZNIXAGQSA-N. The full InChI is InChI=1S/C35H43N9O5/c1-23-16-17-31(49-22-25-12-6-3-7-13-25)27(18-23)37-34(47)29-19-28(33(46)38-35-39-42-43-40-35)41-44(29)20-32(45)36-26-14-8-9-15-30(26)48-21-24-10-4-2-5-11-24/h2,4-5,10-11,16-19,25-26,30H,3,6-9,12-15,20-22H2,1H3,(H,36,45)(H,37,47)(H2,38,39,40,42,43,46)/t26-,30-/m0/s1.
What are the key properties of 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide?
5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide has a molecular weight of 669.79 g/mol, XLogP of 4.81, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 58646660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).