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

C41H49N5O5 — CID 11527668

IUPAC1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESCC(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/C41H49N5O5/c1-29(32-19-9-4-10-20-32)42-40(48)35-25-36(41(49)44-34-22-12-14-24-38(34)51-28-31-17-7-3-8-18-31)46(45-35)26-39(47)43-33-21-11-13-23-37(33)50-27-30-15-5-2-6-16-30/h2-10,15-20,25,29,33-34,37-38H,11-14,21-24,26-28H2,1H3,(H,42,48)(H,43,47)(H,44,49)/t29?,33-,34-,37-,38-/m0/s1
InChIKeyPPKCKCGVWXKLLK-VENSVCAVSA-N
MW691.87 g/mol
LogP6.28
Rot. Bonds14

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

1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (PubChem CID 11527668) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
PubChem CID11527668
Molecular FormulaC41H49N5O5
Molecular Weight691.87 g/mol
Exact Mass691.37
IUPAC Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESCC(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/C41H49N5O5/c1-29(32-19-9-4-10-20-32)42-40(48)35-25-36(41(49)44-34-22-12-14-24-38(34)51-28-31-17-7-3-8-18-31)46(45-35)26-39(47)43-33-21-11-13-23-37(33)50-27-30-15-5-2-6-16-30/h2-10,15-20,25,29,33-34,37-38H,11-14,21-24,26-28H2,1H3,(H,42,48)(H,43,47)(H,44,49)/t29?,33-,34-,37-,38-/m0/s1
InChIKeyPPKCKCGVWXKLLK-VENSVCAVSA-N
XLogP6.28
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]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]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (CID 11527668) is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is CC(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]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The InChIKey is PPKCKCGVWXKLLK-VENSVCAVSA-N. The full InChI is InChI=1S/C41H49N5O5/c1-29(32-19-9-4-10-20-32)42-40(48)35-25-36(41(49)44-34-22-12-14-24-38(34)51-28-31-17-7-3-8-18-31)46(45-35)26-39(47)43-33-21-11-13-23-37(33)50-27-30-15-5-2-6-16-30/h2-10,15-20,25,29,33-34,37-38H,11-14,21-24,26-28H2,1H3,(H,42,48)(H,43,47)(H,44,49)/t29?,33-,34-,37-,38-/m0/s1.
What are the key properties of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide has a molecular weight of 691.87 g/mol, XLogP of 6.28, 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]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11527668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).