1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid

C58H62ClF3N6O10S3 — CID 170329648

IUPAC1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid
SMILESCN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4cc(C(=O)Nc5ccc(N6CCCCC6C(=O)O)cc5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C58H62ClF3N6O10S3/c1-66(33-34-69)30-28-44(37-79-47-7-3-2-4-8-47)63-51-25-23-48(36-53(51)80(75,76)58(60,61)62)81(77,78)65-56(72)40-12-19-45(20-13-40)67-31-26-39(27-32-67)54(70)50-35-41(14-24-49(50)38-10-15-42(59)16-11-38)55(71)64-43-17-21-46(22-18-43)68-29-6-5-9-52(68)57(73)74/h2-4,7-8,10-25,35-36,39,44,52,54,63,69-70H,5-6,9,26-34,37H2,1H3,(H,64,71)(H,65,72)(H,73,74)/t44?,52?,54-/m1/s1
InChIKeyAXBZMOUYTDFOBZ-XNIKIYRQSA-N
MW1191.81 g/mol
LogP9.95
Rot. Bonds22

About 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid

1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid (PubChem CID 170329648) has the molecular formula C58H62ClF3N6O10S3 and a molecular weight of 1191.81 g/mol. Its IUPAC name is 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid
PubChem CID170329648
Molecular FormulaC58H62ClF3N6O10S3
Molecular Weight1191.81 g/mol
Exact Mass1190.33
IUPAC Name1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid
SMILESCN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4cc(C(=O)Nc5ccc(N6CCCCC6C(=O)O)cc5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C58H62ClF3N6O10S3/c1-66(33-34-69)30-28-44(37-79-47-7-3-2-4-8-47)63-51-25-23-48(36-53(51)80(75,76)58(60,61)62)81(77,78)65-56(72)40-12-19-45(20-13-40)67-31-26-39(27-32-67)54(70)50-35-41(14-24-49(50)38-10-15-42(59)16-11-38)55(71)64-43-17-21-46(22-18-43)68-29-6-5-9-52(68)57(73)74/h2-4,7-8,10-25,35-36,39,44,52,54,63,69-70H,5-6,9,26-34,37H2,1H3,(H,64,71)(H,65,72)(H,73,74)/t44?,52?,54-/m1/s1
InChIKeyAXBZMOUYTDFOBZ-XNIKIYRQSA-N
XLogP9.95
TPSA225.99 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001191.81
LogP ≤ 59.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125314
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[ethyl(2-hydroxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125265
2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 135328967
tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate
CID 170584231
pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate
CID 138705531
2-[[(3S)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-ethylamino]ethyl dihydrogen phosphate
CID 87125157
2-[[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid
CID 138705512
2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 138705511
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 174145071
tert-butyl 6-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170329716
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125407

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid (CID 170329648) is 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid is CN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4cc(C(=O)Nc5ccc(N6CCCCC6C(=O)O)cc5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid?
The InChIKey is AXBZMOUYTDFOBZ-XNIKIYRQSA-N. The full InChI is InChI=1S/C58H62ClF3N6O10S3/c1-66(33-34-69)30-28-44(37-79-47-7-3-2-4-8-47)63-51-25-23-48(36-53(51)80(75,76)58(60,61)62)81(77,78)65-56(72)40-12-19-45(20-13-40)67-31-26-39(27-32-67)54(70)50-35-41(14-24-49(50)38-10-15-42(59)16-11-38)55(71)64-43-17-21-46(22-18-43)68-29-6-5-9-52(68)57(73)74/h2-4,7-8,10-25,35-36,39,44,52,54,63,69-70H,5-6,9,26-34,37H2,1H3,(H,64,71)(H,65,72)(H,73,74)/t44?,52?,54-/m1/s1.
What are the key properties of 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid?
1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid has a molecular weight of 1191.81 g/mol, XLogP of 9.95, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 170329648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).