[2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate

C53H65N5O5S — CID 67647215

IUPAC[2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)OC(C(CCC(O)(c4ccccc4)c4ccccc4)c4ccc(C(C)(C)C)cc4)N4CCCCC4)cc3)nccc2[nH]1
InChIInChI=1S/C53H65N5O5S/c1-37(2)35-48(57(7)64(61,62)44-27-21-39(22-28-44)36-47-49-46(30-32-54-47)55-38(3)56-49)51(59)63-50(58-33-15-10-16-34-58)45(40-23-25-41(26-24-40)52(4,5)6)29-31-53(60,42-17-11-8-12-18-42)43-19-13-9-14-20-43/h8-9,11-14,17-28,30,32,37,45,48,50,60H,10,15-16,29,31,33-36H2,1-7H3,(H,55,56)/t45?,48-,50?/m0/s1
InChIKeyPPPOMYYILGMAJC-BZXRJBKPSA-N
MW884.20 g/mol
LogP10.05
Rot. Bonds17

About [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate

[2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate (PubChem CID 67647215) has the molecular formula C53H65N5O5S and a molecular weight of 884.20 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
PubChem CID67647215
Molecular FormulaC53H65N5O5S
Molecular Weight884.20 g/mol
Exact Mass883.47
IUPAC Name[2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)OC(C(CCC(O)(c4ccccc4)c4ccccc4)c4ccc(C(C)(C)C)cc4)N4CCCCC4)cc3)nccc2[nH]1
InChIInChI=1S/C53H65N5O5S/c1-37(2)35-48(57(7)64(61,62)44-27-21-39(22-28-44)36-47-49-46(30-32-54-47)55-38(3)56-49)51(59)63-50(58-33-15-10-16-34-58)45(40-23-25-41(26-24-40)52(4,5)6)29-31-53(60,42-17-11-8-12-18-42)43-19-13-9-14-20-43/h8-9,11-14,17-28,30,32,37,45,48,50,60H,10,15-16,29,31,33-36H2,1-7H3,(H,55,56)/t45?,48-,50?/m0/s1
InChIKeyPPPOMYYILGMAJC-BZXRJBKPSA-N
XLogP10.05
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.20
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?
The IUPAC name of [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate (CID 67647215) is [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate is Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)OC(C(CCC(O)(c4ccccc4)c4ccccc4)c4ccc(C(C)(C)C)cc4)N4CCCCC4)cc3)nccc2[nH]1.
What is the InChIKey of [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?
The InChIKey is PPPOMYYILGMAJC-BZXRJBKPSA-N. The full InChI is InChI=1S/C53H65N5O5S/c1-37(2)35-48(57(7)64(61,62)44-27-21-39(22-28-44)36-47-49-46(30-32-54-47)55-38(3)56-49)51(59)63-50(58-33-15-10-16-34-58)45(40-23-25-41(26-24-40)52(4,5)6)29-31-53(60,42-17-11-8-12-18-42)43-19-13-9-14-20-43/h8-9,11-14,17-28,30,32,37,45,48,50,60H,10,15-16,29,31,33-36H2,1-7H3,(H,55,56)/t45?,48-,50?/m0/s1.
What are the key properties of [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?
[2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 884.20 g/mol, XLogP of 10.05, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-5-hydroxy-5,5-diphenyl-1-piperidin-1-ylpentyl] (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 67647215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).