ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate

C36H46N4O6 — CID 58646689

IUPACethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(C(C)C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C36H46N4O6/c1-3-44-36(43)30-22-31(35(42)38-29-19-11-13-21-33(29)46-24-27-16-8-5-9-17-27)40(39-30)25(2)34(41)37-28-18-10-12-20-32(28)45-23-26-14-6-4-7-15-26/h4-9,14-17,22,25,28-29,32-33H,3,10-13,18-21,23-24H2,1-2H3,(H,37,41)(H,38,42)/t25?,28-,29-,32-,33-/m0/s1
InChIKeyCIJNPGZSNQWNGT-UUVCOINESA-N
MW630.79 g/mol
LogP5.52
Rot. Bonds13

About ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate

ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate (PubChem CID 58646689) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate
PubChem CID58646689
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC Nameethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(C(C)C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C36H46N4O6/c1-3-44-36(43)30-22-31(35(42)38-29-19-11-13-21-33(29)46-24-27-16-8-5-9-17-27)40(39-30)25(2)34(41)37-28-18-10-12-20-32(28)45-23-26-14-6-4-7-15-26/h4-9,14-17,22,25,28-29,32-33H,3,10-13,18-21,23-24H2,1-2H3,(H,37,41)(H,38,42)/t25?,28-,29-,32-,33-/m0/s1
InChIKeyCIJNPGZSNQWNGT-UUVCOINESA-N
XLogP5.52
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 70782413
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1R,2R)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
CID 58646681
5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid
CID 11606969
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
CID 11679300
tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
CID 58646670
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
CID 11714424
2-(ethylamino)-N-[(1R,2R)-2-phenylmethoxycyclopentyl]pyrimidine-5-carboxamide
CID 74230622
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R,2S)-2-phenylmethoxycyclopentyl]propanamide
CID 99854152
5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
CID 11620402
2-(4-ethoxyphenyl)-N-[(1R,2R)-2-phenylmethoxycyclopentyl]quinoline-4-carboxamide
CID 163338327
1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
CID 11505028

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate (CID 58646689) is ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(C(C)C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1.
What is the InChIKey of ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate?
The InChIKey is CIJNPGZSNQWNGT-UUVCOINESA-N. The full InChI is InChI=1S/C36H46N4O6/c1-3-44-36(43)30-22-31(35(42)38-29-19-11-13-21-33(29)46-24-27-16-8-5-9-17-27)40(39-30)25(2)34(41)37-28-18-10-12-20-32(28)45-23-26-14-6-4-7-15-26/h4-9,14-17,22,25,28-29,32-33H,3,10-13,18-21,23-24H2,1-2H3,(H,37,41)(H,38,42)/t25?,28-,29-,32-,33-/m0/s1.
What are the key properties of ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate?
ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate has a molecular weight of 630.79 g/mol, XLogP of 5.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58646689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).