6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C46H64F3N7O8 — CID 170758633

IUPAC6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(CC3(C)C=CC=CC3C(=O)O)c2)CC12CN(C(O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C46H64F3N7O8/c1-30(63-28-43-9-6-32(7-10-43)64-29-43)35(38(59)53-19-15-42(16-20-53)13-17-50-18-14-42)52-36(57)34-23-54(25-44(34)26-55(27-44)40(62)45(11-12-45)46(47,48)49)37(58)31-21-51-56(22-31)24-41(2)8-4-3-5-33(41)39(60)61/h3-5,8,21-22,30,32-35,40,50,62H,6-7,9-20,23-29H2,1-2H3,(H,52,57)(H,60,61)/t30-,32?,33?,34+,35+,40?,41?,43?/m1/s1
InChIKeyPKAPIOUVAUXFCE-VESBBXHBSA-N
MW900.05 g/mol
LogP3.59
Rot. Bonds13

About 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 170758633) has the molecular formula C46H64F3N7O8 and a molecular weight of 900.05 g/mol. Its IUPAC name is 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID170758633
Molecular FormulaC46H64F3N7O8
Molecular Weight900.05 g/mol
Exact Mass899.48
IUPAC Name6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(CC3(C)C=CC=CC3C(=O)O)c2)CC12CN(C(O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C46H64F3N7O8/c1-30(63-28-43-9-6-32(7-10-43)64-29-43)35(38(59)53-19-15-42(16-20-53)13-17-50-18-14-42)52-36(57)34-23-54(25-44(34)26-55(27-44)40(62)45(11-12-45)46(47,48)49)37(58)31-21-51-56(22-31)24-41(2)8-4-3-5-33(41)39(60)61/h3-5,8,21-22,30,32-35,40,50,62H,6-7,9-20,23-29H2,1-2H3,(H,52,57)(H,60,61)/t30-,32?,33?,34+,35+,40?,41?,43?/m1/s1
InChIKeyPKAPIOUVAUXFCE-VESBBXHBSA-N
XLogP3.59
TPSA178.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.05
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 170758633) is 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(CC3(C)C=CC=CC3C(=O)O)c2)CC12CN(C(O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC2(CCNCC2)CC1.
What is the InChIKey of 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PKAPIOUVAUXFCE-VESBBXHBSA-N. The full InChI is InChI=1S/C46H64F3N7O8/c1-30(63-28-43-9-6-32(7-10-43)64-29-43)35(38(59)53-19-15-42(16-20-53)13-17-50-18-14-42)52-36(57)34-23-54(25-44(34)26-55(27-44)40(62)45(11-12-45)46(47,48)49)37(58)31-21-51-56(22-31)24-41(2)8-4-3-5-33(41)39(60)61/h3-5,8,21-22,30,32-35,40,50,62H,6-7,9-20,23-29H2,1-2H3,(H,52,57)(H,60,61)/t30-,32?,33?,34+,35+,40?,41?,43?/m1/s1.
What are the key properties of 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 900.05 g/mol, XLogP of 3.59, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(5S)-5-[[(2S,3R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[hydroxy-[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 170758633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).