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

C54H61N5O5S — CID 11104929

IUPACN-[2-[[(2S)-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)N[C@@H](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/t47-/m0/s1
InChIKeyRRXFTVQTNCKDQJ-MFERNQICSA-N
MW892.18 g/mol
LogP9.95
Rot. Bonds18

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

N-[2-[[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide (PubChem CID 11104929) has the molecular formula C54H61N5O5S and a molecular weight of 892.18 g/mol. Its IUPAC name is N-[2-[[(2S)-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-[[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide
PubChem CID11104929
Molecular FormulaC54H61N5O5S
Molecular Weight892.18 g/mol
Exact Mass891.44
IUPAC NameN-[2-[[(2S)-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)N[C@@H](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/t47-/m0/s1
InChIKeyRRXFTVQTNCKDQJ-MFERNQICSA-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-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-[[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide (CID 11104929) is N-[2-[[(2S)-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-[[(2S)-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-[[(2S)-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)N[C@@H](CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CC)C(=O)N1CCC(CC)CC1.
What is the InChIKey of N-[2-[[(2S)-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-MFERNQICSA-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/t47-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
N-[2-[[(2S)-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-[[(2S)-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 11104929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).