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

C38H45N5O5S — CID 11498481

IUPAC1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide
SMILESO=C(Cn1nc(C(=O)NCc2cccs2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H45N5O5S/c44-36(40-30-17-7-9-19-34(30)47-25-27-12-3-1-4-13-27)24-43-33(22-32(42-43)37(45)39-23-29-16-11-21-49-29)38(46)41-31-18-8-10-20-35(31)48-26-28-14-5-2-6-15-28/h1-6,11-16,21-22,30-31,34-35H,7-10,17-20,23-26H2,(H,39,45)(H,40,44)(H,41,46)/t30-,31-,34-,35-/m0/s1
InChIKeyUJLZLSJGAOSITE-YVYLOCOQSA-N
MW683.88 g/mol
LogP5.78
Rot. Bonds14

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

1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide (PubChem CID 11498481) has the molecular formula C38H45N5O5S and a molecular weight of 683.88 g/mol. Its IUPAC name is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide
PubChem CID11498481
Molecular FormulaC38H45N5O5S
Molecular Weight683.88 g/mol
Exact Mass683.31
IUPAC Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide
SMILESO=C(Cn1nc(C(=O)NCc2cccs2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H45N5O5S/c44-36(40-30-17-7-9-19-34(30)47-25-27-12-3-1-4-13-27)24-43-33(22-32(42-43)37(45)39-23-29-16-11-21-49-29)38(46)41-31-18-8-10-20-35(31)48-26-28-14-5-2-6-15-28/h1-6,11-16,21-22,30-31,34-35H,7-10,17-20,23-26H2,(H,39,45)(H,40,44)(H,41,46)/t30-,31-,34-,35-/m0/s1
InChIKeyUJLZLSJGAOSITE-YVYLOCOQSA-N
XLogP5.78
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1R,2R)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
CID 58646681
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
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
3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
CID 58646690
3-(benzenesulfonamido)-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)pyrazole-5-carboxamide
CID 72992949
5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene
CID 143225375
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
3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
CID 11607293
5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid
CID 11606969
tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
CID 163898134
1-[2-[[(1S,2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[1-[(1R,2S)-2-phenylmethoxycyclohexyl]ethenylcarbamoyl]pyrazole-3-carboxylic acid
CID 143225217
N-(cyclopropylmethoxy)-5-formyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide
CID 143225213

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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide (CID 11498481) is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide is O=C(Cn1nc(C(=O)NCc2cccs2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide?
The InChIKey is UJLZLSJGAOSITE-YVYLOCOQSA-N. The full InChI is InChI=1S/C38H45N5O5S/c44-36(40-30-17-7-9-19-34(30)47-25-27-12-3-1-4-13-27)24-43-33(22-32(42-43)37(45)39-23-29-16-11-21-49-29)38(46)41-31-18-8-10-20-35(31)48-26-28-14-5-2-6-15-28/h1-6,11-16,21-22,30-31,34-35H,7-10,17-20,23-26H2,(H,39,45)(H,40,44)(H,41,46)/t30-,31-,34-,35-/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-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide?
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide has a molecular weight of 683.88 g/mol, XLogP of 5.78, 14 rotatable bonds, 3 hydrogen bond donors, and 8 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-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11498481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).