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

C40H47N5O5 — CID 11498461

IUPAC3-N-benzyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESO=C(Cn1nc(C(=O)NCc2ccccc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C40H47N5O5/c46-38(42-32-20-10-12-22-36(32)49-27-30-16-6-2-7-17-30)26-45-35(24-34(44-45)39(47)41-25-29-14-4-1-5-15-29)40(48)43-33-21-11-13-23-37(33)50-28-31-18-8-3-9-19-31/h1-9,14-19,24,32-33,36-37H,10-13,20-23,25-28H2,(H,41,47)(H,42,46)(H,43,48)/t32-,33-,36-,37-/m0/s1
InChIKeyWNCDHVZZEFBYOH-SEXBWERRSA-N
MW677.85 g/mol
LogP5.72
Rot. Bonds14

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

3-N-benzyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (PubChem CID 11498461) has the molecular formula C40H47N5O5 and a molecular weight of 677.85 g/mol. Its IUPAC name is 3-N-benzyl-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-benzyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
PubChem CID11498461
Molecular FormulaC40H47N5O5
Molecular Weight677.85 g/mol
Exact Mass677.36
IUPAC Name3-N-benzyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESO=C(Cn1nc(C(=O)NCc2ccccc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C40H47N5O5/c46-38(42-32-20-10-12-22-36(32)49-27-30-16-6-2-7-17-30)26-45-35(24-34(44-45)39(47)41-25-29-14-4-1-5-15-29)40(48)43-33-21-11-13-23-37(33)50-28-31-18-8-3-9-19-31/h1-9,14-19,24,32-33,36-37H,10-13,20-23,25-28H2,(H,41,47)(H,42,46)(H,43,48)/t32-,33-,36-,37-/m0/s1
InChIKeyWNCDHVZZEFBYOH-SEXBWERRSA-N
XLogP5.72
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-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-benzyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (CID 11498461) is 3-N-benzyl-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-benzyl-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-benzyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is O=C(Cn1nc(C(=O)NCc2ccccc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-N-benzyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The InChIKey is WNCDHVZZEFBYOH-SEXBWERRSA-N. The full InChI is InChI=1S/C40H47N5O5/c46-38(42-32-20-10-12-22-36(32)49-27-30-16-6-2-7-17-30)26-45-35(24-34(44-45)39(47)41-25-29-14-4-1-5-15-29)40(48)43-33-21-11-13-23-37(33)50-28-31-18-8-3-9-19-31/h1-9,14-19,24,32-33,36-37H,10-13,20-23,25-28H2,(H,41,47)(H,42,46)(H,43,48)/t32-,33-,36-,37-/m0/s1.
What are the key properties of 3-N-benzyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
3-N-benzyl-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 677.85 g/mol, XLogP of 5.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-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 11498461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).