3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide

C34H40N6O5 — CID 11512816

IUPAC3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESN#CNC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C34H40N6O5/c35-23-36-33(42)28-19-29(34(43)38-27-16-8-10-18-31(27)45-22-25-13-5-2-6-14-25)40(39-28)20-32(41)37-26-15-7-9-17-30(26)44-21-24-11-3-1-4-12-24/h1-6,11-14,19,26-27,30-31H,7-10,15-18,20-22H2,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,30-,31-/m0/s1
InChIKeyBZJWZTJZJJEVDD-FXZOGHEHSA-N
MW612.73 g/mol
LogP4.00
Rot. Bonds12

About 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide

3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (PubChem CID 11512816) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
PubChem CID11512816
Molecular FormulaC34H40N6O5
Molecular Weight612.73 g/mol
Exact Mass612.31
IUPAC Name3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESN#CNC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C34H40N6O5/c35-23-36-33(42)28-19-29(34(43)38-27-16-8-10-18-31(27)45-22-25-13-5-2-6-14-25)40(39-28)20-32(41)37-26-15-7-9-17-30(26)44-21-24-11-3-1-4-12-24/h1-6,11-14,19,26-27,30-31H,7-10,15-18,20-22H2,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,30-,31-/m0/s1
InChIKeyBZJWZTJZJJEVDD-FXZOGHEHSA-N
XLogP4.00
TPSA147.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (CID 11512816) is 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is N#CNC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1.
What is the InChIKey of 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The InChIKey is BZJWZTJZJJEVDD-FXZOGHEHSA-N. The full InChI is InChI=1S/C34H40N6O5/c35-23-36-33(42)28-19-29(34(43)38-27-16-8-10-18-31(27)45-22-25-13-5-2-6-14-25)40(39-28)20-32(41)37-26-15-7-9-17-30(26)44-21-24-11-3-1-4-12-24/h1-6,11-14,19,26-27,30-31H,7-10,15-18,20-22H2,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,30-,31-/m0/s1.
What are the key properties of 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide has a molecular weight of 612.73 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11512816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).