dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)

C86H94K2N8O16S2 — CID 141415116

IUPACdipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)
SMILESCCN(C1CCC(C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)[O-])cc3)cc2)c1.CCN(C1CCC(C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)[O-])cc3)cc2)c1.[K+].[K+]
InChIInChI=1S/2C43H48N4O8S.2K/c2*1-2-47(35-21-17-32(18-22-35)43(52)53)56(54,55)37-8-6-7-33(27-37)40(48)45-39-24-23-36(46-25-4-3-5-26-46)28-38(39)41(49)44-34-19-13-30(14-20-34)10-9-29-11-15-31(16-12-29)42(50)51;;/h2*6-8,11-16,19-20,23-24,27-28,32,35H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,44,49)(H,45,48)(H,50,51)(H,52,53);;/q;;2*+1/p-2
InChIKeyPJSVPBVPIXZDGT-UHFFFAOYSA-L
MW1638.07 g/mol
LogP5.98
Rot. Bonds28

About dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)

dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate) (PubChem CID 141415116) has the molecular formula C86H94K2N8O16S2 and a molecular weight of 1638.07 g/mol. Its IUPAC name is dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate).

Molecular Properties

Compound Namedipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)
PubChem CID141415116
Molecular FormulaC86H94K2N8O16S2
Molecular Weight1638.07 g/mol
Exact Mass1636.55
IUPAC Namedipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)
SMILESCCN(C1CCC(C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)[O-])cc3)cc2)c1.CCN(C1CCC(C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)[O-])cc3)cc2)c1.[K+].[K+]
InChIInChI=1S/2C43H48N4O8S.2K/c2*1-2-47(35-21-17-32(18-22-35)43(52)53)56(54,55)37-8-6-7-33(27-37)40(48)45-39-24-23-36(46-25-4-3-5-26-46)28-38(39)41(49)44-34-19-13-30(14-20-34)10-9-29-11-15-31(16-12-29)42(50)51;;/h2*6-8,11-16,19-20,23-24,27-28,32,35H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,44,49)(H,45,48)(H,50,51)(H,52,53);;/q;;2*+1/p-2
InChIKeyPJSVPBVPIXZDGT-UHFFFAOYSA-L
XLogP5.98
TPSA352.50 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001638.07
LogP ≤ 55.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

dipotassium;4-[2-[4-[[2-[[3-[(4-carboxylatocyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
CID 140701779
methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate
CID 118863650
3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride
CID 157386324
4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid
CID 129269136
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
CID 145051531
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
CID 129269022
[4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium
CID 144887905
iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
CID 129269026
4-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoate
CID 6981857
3-(diethylsulfamoyl)-4-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 26654935
N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide
CID 55597646

Frequently Asked Questions

What is the IUPAC name of dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)?
The IUPAC name of dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate) (CID 141415116) is dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate).
What is the SMILES notation for dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)?
The canonical SMILES for dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate) is CCN(C1CCC(C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)[O-])cc3)cc2)c1.CCN(C1CCC(C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)[O-])cc3)cc2)c1.[K+].[K+].
What is the InChIKey of dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)?
The InChIKey is PJSVPBVPIXZDGT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C43H48N4O8S.2K/c2*1-2-47(35-21-17-32(18-22-35)43(52)53)56(54,55)37-8-6-7-33(27-37)40(48)45-39-24-23-36(46-25-4-3-5-26-46)28-38(39)41(49)44-34-19-13-30(14-20-34)10-9-29-11-15-31(16-12-29)42(50)51;;/h2*6-8,11-16,19-20,23-24,27-28,32,35H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,44,49)(H,45,48)(H,50,51)(H,52,53);;/q;;2*+1/p-2.
What are the key properties of dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)?
dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate) has a molecular weight of 1638.07 g/mol, XLogP of 5.98, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate) is sourced from PubChem (CID 141415116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).