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

C42H51N5O5 — CID 11513207

IUPAC1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide
SMILESCC(C)(NC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C42H51N5O5/c1-42(2,32-20-10-5-11-21-32)45-40(49)35-26-36(41(50)44-34-23-13-15-25-38(34)52-29-31-18-8-4-9-19-31)47(46-35)27-39(48)43-33-22-12-14-24-37(33)51-28-30-16-6-3-7-17-30/h3-11,16-21,26,33-34,37-38H,12-15,22-25,27-29H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/t33-,34-,37-,38-/m0/s1
InChIKeyCZTQOKSBAVZIIG-JOJDORDVSA-N
MW705.90 g/mol
LogP6.45
Rot. Bonds14

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

1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide (PubChem CID 11513207) has the molecular formula C42H51N5O5 and a molecular weight of 705.90 g/mol. Its IUPAC name is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide
PubChem CID11513207
Molecular FormulaC42H51N5O5
Molecular Weight705.90 g/mol
Exact Mass705.39
IUPAC Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide
SMILESCC(C)(NC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C42H51N5O5/c1-42(2,32-20-10-5-11-21-32)45-40(49)35-26-36(41(50)44-34-23-13-15-25-38(34)52-29-31-18-8-4-9-19-31)47(46-35)27-39(48)43-33-22-12-14-24-37(33)51-28-30-16-6-3-7-17-30/h3-11,16-21,26,33-34,37-38H,12-15,22-25,27-29H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/t33-,34-,37-,38-/m0/s1
InChIKeyCZTQOKSBAVZIIG-JOJDORDVSA-N
XLogP6.45
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.90
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide (CID 11513207) is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide is CC(C)(NC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1)c1ccccc1.
What is the InChIKey of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide?
The InChIKey is CZTQOKSBAVZIIG-JOJDORDVSA-N. The full InChI is InChI=1S/C42H51N5O5/c1-42(2,32-20-10-5-11-21-32)45-40(49)35-26-36(41(50)44-34-23-13-15-25-38(34)52-29-31-18-8-4-9-19-31)47(46-35)27-39(48)43-33-22-12-14-24-37(33)51-28-30-16-6-3-7-17-30/h3-11,16-21,26,33-34,37-38H,12-15,22-25,27-29H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/t33-,34-,37-,38-/m0/s1.
What are the key properties of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide?
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide has a molecular weight of 705.90 g/mol, XLogP of 6.45, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11513207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).