N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide

C54H61N5O5S — CID 57143379

IUPACN-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide
SMILESCCC(=O)N(C(=O)CC)c1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CC)C(=O)N1CCC(CC)CC1
InChIInChI=1S/C54H61N5O5S/c1-5-40-35-37-57(38-36-40)53(62)47(56-65(63,64)49-34-21-31-45(41-23-13-9-14-24-41)52(49)59(50(60)7-3)51(61)8-4)33-22-32-46-48(6-2)58(39-55-46)54(42-25-15-10-16-26-42,43-27-17-11-18-28-43)44-29-19-12-20-30-44/h9-21,23-31,34,39-40,47,56H,5-8,22,32-33,35-38H2,1-4H3
InChIKeyRRXFTVQTNCKDQJ-UHFFFAOYSA-N
MW892.18 g/mol
LogP9.95
Rot. Bonds18

About N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide

N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide (PubChem CID 57143379) has the molecular formula C54H61N5O5S and a molecular weight of 892.18 g/mol. Its IUPAC name is N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide.

Molecular Properties

Compound NameN-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide
PubChem CID57143379
Molecular FormulaC54H61N5O5S
Molecular Weight892.18 g/mol
Exact Mass891.44
IUPAC NameN-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide
SMILESCCC(=O)N(C(=O)CC)c1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CC)C(=O)N1CCC(CC)CC1
InChIInChI=1S/C54H61N5O5S/c1-5-40-35-37-57(38-36-40)53(62)47(56-65(63,64)49-34-21-31-45(41-23-13-9-14-24-41)52(49)59(50(60)7-3)51(61)8-4)33-22-32-46-48(6-2)58(39-55-46)54(42-25-15-10-16-26-42,43-27-17-11-18-28-43)44-29-19-12-20-30-44/h9-21,23-31,34,39-40,47,56H,5-8,22,32-33,35-38H2,1-4H3
InChIKeyRRXFTVQTNCKDQJ-UHFFFAOYSA-N
XLogP9.95
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.18
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one
CID 11038912
N-[2-cyclopentyl-6-[[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1H-imidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]phenyl]propanamide;hydrochloride
CID 142643247
N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 66997380
2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
CID 56999932
3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid
CID 54096088
N-(1-oxo-4-phenyl-1-piperidin-1-ylbutan-2-yl)naphthalene-1-sulfonamide
CID 58504910
N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide
CID 54042720
1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidine-4-carboxylic acid
CID 123914930
N-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-1H-indole-4-sulfonamide
CID 58504905
2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid
CID 23198972
(2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one
CID 139881344
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-phenylbenzenesulfonamide
CID 86864071

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
The IUPAC name of N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide (CID 57143379) is N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide.
What is the SMILES notation for N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
The canonical SMILES for N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide is CCC(=O)N(C(=O)CC)c1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CC)C(=O)N1CCC(CC)CC1.
What is the InChIKey of N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
The InChIKey is RRXFTVQTNCKDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N5O5S/c1-5-40-35-37-57(38-36-40)53(62)47(56-65(63,64)49-34-21-31-45(41-23-13-9-14-24-41)52(49)59(50(60)7-3)51(61)8-4)33-22-32-46-48(6-2)58(39-55-46)54(42-25-15-10-16-26-42,43-27-17-11-18-28-43)44-29-19-12-20-30-44/h9-21,23-31,34,39-40,47,56H,5-8,22,32-33,35-38H2,1-4H3.
What are the key properties of N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide has a molecular weight of 892.18 g/mol, XLogP of 9.95, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide is sourced from PubChem (CID 57143379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).