4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C119H140Cl2N12O13S4 — CID 162142176

IUPAC4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCn1c(C)c(C(=O)CC2CCC(C(=O)O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C(=O)OC2CCC(C(=O)O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C60H71ClN6O6S2.C59H69ClN6O7S2/c1-4-67-42(3)57(56(69)38-43-13-15-45(16-14-43)60(70)71)58(59(67)44-17-19-47(61)20-18-44)46-9-8-10-51(39-46)66-35-33-65(34-36-66)50-23-21-48(22-24-50)63-75(72,73)54-25-26-55(41(2)37-54)62-49(40-74-53-11-6-5-7-12-53)27-30-64-31-28-52(68)29-32-64;1-4-66-41(3)55(59(70)73-51-23-15-43(16-24-51)58(68)69)56(57(66)42-13-17-45(60)18-14-42)44-9-8-10-49(38-44)65-35-33-64(34-36-65)48-21-19-46(20-22-48)62-75(71,72)53-25-26-54(40(2)37-53)61-47(39-74-52-11-6-5-7-12-52)27-30-63-31-28-50(67)29-32-63/h5-12,17-26,37,39,43,45,49,52,62-63,68H,4,13-16,27-36,38,40H2,1-3H3,(H,70,71);5-14,17-22,25-26,37-38,43,47,50-51,61-62,67H,4,15-16,23-24,27-36,39H2,1-3H3,(H,68,69)/t43?,45?,49-;43?,47-,51?/m11/s1
InChIKeyZKBKMJYKRXOWCN-FJMOIYCKSA-N
MW2145.67 g/mol
LogP23.58
Rot. Bonds39

About 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 162142176) has the molecular formula C119H140Cl2N12O13S4 and a molecular weight of 2145.67 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID162142176
Molecular FormulaC119H140Cl2N12O13S4
Molecular Weight2145.67 g/mol
Exact Mass2142.89
IUPAC Name4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCn1c(C)c(C(=O)CC2CCC(C(=O)O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C(=O)OC2CCC(C(=O)O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C60H71ClN6O6S2.C59H69ClN6O7S2/c1-4-67-42(3)57(56(69)38-43-13-15-45(16-14-43)60(70)71)58(59(67)44-17-19-47(61)20-18-44)46-9-8-10-51(39-46)66-35-33-65(34-36-66)50-23-21-48(22-24-50)63-75(72,73)54-25-26-55(41(2)37-54)62-49(40-74-53-11-6-5-7-12-53)27-30-64-31-28-52(68)29-32-64;1-4-66-41(3)55(59(70)73-51-23-15-43(16-24-51)58(68)69)56(57(66)42-13-17-45(60)18-14-42)44-9-8-10-49(38-44)65-35-33-64(34-36-65)48-21-19-46(20-22-48)62-75(71,72)53-25-26-54(40(2)37-53)61-47(39-74-52-11-6-5-7-12-52)27-30-63-31-28-50(67)29-32-63/h5-12,17-26,37,39,43,45,49,52,62-63,68H,4,13-16,27-36,38,40H2,1-3H3,(H,70,71);5-14,17-22,25-26,37-38,43,47,50-51,61-62,67H,4,15-16,23-24,27-36,39H2,1-3H3,(H,68,69)/t43?,45?,49-;43?,47-,51?/m11/s1
InChIKeyZKBKMJYKRXOWCN-FJMOIYCKSA-N
XLogP23.58
TPSA304.13 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002145.67
LogP ≤ 523.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_O(1)', 'substructure': 'N/A'}

Analyze 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 158943194
5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
CID 88850643
4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid
CID 88850633
5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-ethyl-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;trihydrochloride
CID 161341368
N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
CID 159095378
5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
CID 130443519
1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-N-cyclopropyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
CID 159095376
2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid
CID 59053756
N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 130443474
3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
CID 72502224
5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 59054266
N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
CID 88850654

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 162142176) is 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is CCn1c(C)c(C(=O)CC2CCC(C(=O)O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C(=O)OC2CCC(C(=O)O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZKBKMJYKRXOWCN-FJMOIYCKSA-N. The full InChI is InChI=1S/C60H71ClN6O6S2.C59H69ClN6O7S2/c1-4-67-42(3)57(56(69)38-43-13-15-45(16-14-43)60(70)71)58(59(67)44-17-19-47(61)20-18-44)46-9-8-10-51(39-46)66-35-33-65(34-36-66)50-23-21-48(22-24-50)63-75(72,73)54-25-26-55(41(2)37-54)62-49(40-74-53-11-6-5-7-12-53)27-30-64-31-28-52(68)29-32-64;1-4-66-41(3)55(59(70)73-51-23-15-43(16-24-51)58(68)69)56(57(66)42-13-17-45(60)18-14-42)44-9-8-10-49(38-44)65-35-33-64(34-36-65)48-21-19-46(20-22-48)62-75(71,72)53-25-26-54(40(2)37-53)61-47(39-74-52-11-6-5-7-12-52)27-30-63-31-28-50(67)29-32-63/h5-12,17-26,37,39,43,45,49,52,62-63,68H,4,13-16,27-36,38,40H2,1-3H3,(H,70,71);5-14,17-22,25-26,37-38,43,47,50-51,61-62,67H,4,15-16,23-24,27-36,39H2,1-3H3,(H,68,69)/t43?,45?,49-;43?,47-,51?/m11/s1.
What are the key properties of 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 2145.67 g/mol, XLogP of 23.58, 39 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxycyclohexane-1-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).