methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate

C44H51N5O8S — CID 118863650

IUPACmethyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate
SMILESCCN(C1CCC(C(=O)OC)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OC)cc3)cn2)c1
InChIInChI=1S/C44H51N5O8S/c1-4-49(35-20-18-33(19-21-35)44(53)57-3)58(54,55)37-10-8-9-34(27-37)41(50)46-39-23-22-36(48-25-6-5-7-26-48)28-38(39)42(51)47-40-24-15-31(29-45-40)12-11-30-13-16-32(17-14-30)43(52)56-2/h8-10,13-17,22-24,27-29,33,35H,4-7,11-12,18-21,25-26H2,1-3H3,(H,46,50)(H,45,47,51)
InChIKeyILBYYVFNDHGFMG-UHFFFAOYSA-N
MW809.99 g/mol
LogP6.89
Rot. Bonds14

About methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate

methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate (PubChem CID 118863650) has the molecular formula C44H51N5O8S and a molecular weight of 809.99 g/mol. Its IUPAC name is methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate
PubChem CID118863650
Molecular FormulaC44H51N5O8S
Molecular Weight809.99 g/mol
Exact Mass809.35
IUPAC Namemethyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate
SMILESCCN(C1CCC(C(=O)OC)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OC)cc3)cn2)c1
InChIInChI=1S/C44H51N5O8S/c1-4-49(35-20-18-33(19-21-35)44(53)57-3)58(54,55)37-10-8-9-34(27-37)41(50)46-39-23-22-36(48-25-6-5-7-26-48)28-38(39)42(51)47-40-24-15-31(29-45-40)12-11-30-13-16-32(17-14-30)43(52)56-2/h8-10,13-17,22-24,27-29,33,35H,4-7,11-12,18-21,25-26H2,1-3H3,(H,46,50)(H,45,47,51)
InChIKeyILBYYVFNDHGFMG-UHFFFAOYSA-N
XLogP6.89
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.99
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate with MolForge

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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
dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)
CID 141415116
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
iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
CID 129269022
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-[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
[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
methyl 4-[[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]carbamoyl]benzoate
CID 26880898
methyl 3-[cyclopropyl-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 35403081
4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 56644344

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate (CID 118863650) is methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate is CCN(C1CCC(C(=O)OC)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OC)cc3)cn2)c1.
What is the InChIKey of methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate?
The InChIKey is ILBYYVFNDHGFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N5O8S/c1-4-49(35-20-18-33(19-21-35)44(53)57-3)58(54,55)37-10-8-9-34(27-37)41(50)46-39-23-22-36(48-25-6-5-7-26-48)28-38(39)42(51)47-40-24-15-31(29-45-40)12-11-30-13-16-32(17-14-30)43(52)56-2/h8-10,13-17,22-24,27-29,33,35H,4-7,11-12,18-21,25-26H2,1-3H3,(H,46,50)(H,45,47,51).
What are the key properties of methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate?
methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate has a molecular weight of 809.99 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 118863650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).