2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid

C48H55F6N7O8 — CID 170759049

IUPAC2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3C(=O)O)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C48H55F6N7O8/c1-30(68-28-44-12-10-35(11-13-44)69-29-44)38(41(64)58-18-16-57(17-19-58)21-31-6-8-34(9-7-31)47(49,50)51)56-39(62)37-24-59(25-45(37)26-60(27-45)43(67)46(14-15-46)48(52,53)54)40(63)33-20-55-61(23-33)22-32-4-2-3-5-36(32)42(65)66/h2-9,20,23,30,35,37-38H,10-19,21-22,24-29H2,1H3,(H,56,62)(H,65,66)/t30-,35?,37+,38+,44?/m1/s1
InChIKeyXACONSJASDLWOE-URTPYQJLSA-N
MW972.00 g/mol
LogP5.09
Rot. Bonds14

About 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid

2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 170759049) has the molecular formula C48H55F6N7O8 and a molecular weight of 972.00 g/mol. Its IUPAC name is 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID170759049
Molecular FormulaC48H55F6N7O8
Molecular Weight972.00 g/mol
Exact Mass971.40
IUPAC Name2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3C(=O)O)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C48H55F6N7O8/c1-30(68-28-44-12-10-35(11-13-44)69-29-44)38(41(64)58-18-16-57(17-19-58)21-31-6-8-34(9-7-31)47(49,50)51)56-39(62)37-24-59(25-45(37)26-60(27-45)43(67)46(14-15-46)48(52,53)54)40(63)33-20-55-61(23-33)22-32-4-2-3-5-36(32)42(65)66/h2-9,20,23,30,35,37-38H,10-19,21-22,24-29H2,1H3,(H,56,62)(H,65,66)/t30-,35?,37+,38+,44?/m1/s1
InChIKeyXACONSJASDLWOE-URTPYQJLSA-N
XLogP5.09
TPSA166.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.00
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid (CID 170759049) is 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid is C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3C(=O)O)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is XACONSJASDLWOE-URTPYQJLSA-N. The full InChI is InChI=1S/C48H55F6N7O8/c1-30(68-28-44-12-10-35(11-13-44)69-29-44)38(41(64)58-18-16-57(17-19-58)21-31-6-8-34(9-7-31)47(49,50)51)56-39(62)37-24-59(25-45(37)26-60(27-45)43(67)46(14-15-46)48(52,53)54)40(63)33-20-55-61(23-33)22-32-4-2-3-5-36(32)42(65)66/h2-9,20,23,30,35,37-38H,10-19,21-22,24-29H2,1H3,(H,56,62)(H,65,66)/t30-,35?,37+,38+,44?/m1/s1.
What are the key properties of 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?
2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 972.00 g/mol, XLogP of 5.09, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 170759049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).