3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate

C41H46N6O6S — CID 10033013

IUPAC3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate
SMILESCCCc1nc(CC)c(C(=O)CCN(C(=O)c2cccnc2)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIInChI=1S/C41H46N6O6S/c1-5-11-38-44-35(6-2)39(36(48)20-24-46(33-13-10-23-43-27-33)40(49)32-12-9-22-42-26-32)47(38)28-30-16-18-31(19-17-30)34-14-7-8-15-37(34)54(51,52)45-41(50)53-25-21-29(3)4/h7-10,12-19,22-23,26-27,29H,5-6,11,20-21,24-25,28H2,1-4H3,(H,45,50)
InChIKeyAKWIQXGPKTWFNO-UHFFFAOYSA-N
MW750.92 g/mol
LogP7.28
Rot. Bonds17

About 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate

3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate (PubChem CID 10033013) has the molecular formula C41H46N6O6S and a molecular weight of 750.92 g/mol. Its IUPAC name is 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate
PubChem CID10033013
Molecular FormulaC41H46N6O6S
Molecular Weight750.92 g/mol
Exact Mass750.32
IUPAC Name3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate
SMILESCCCc1nc(CC)c(C(=O)CCN(C(=O)c2cccnc2)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIInChI=1S/C41H46N6O6S/c1-5-11-38-44-35(6-2)39(36(48)20-24-46(33-13-10-23-43-27-33)40(49)32-12-9-22-42-26-32)47(38)28-30-16-18-31(19-17-30)34-14-7-8-15-37(34)54(51,52)45-41(50)53-25-21-29(3)4/h7-10,12-19,22-23,26-27,29H,5-6,11,20-21,24-25,28H2,1-4H3,(H,45,50)
InChIKeyAKWIQXGPKTWFNO-UHFFFAOYSA-N
XLogP7.28
TPSA153.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
The IUPAC name of 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate (CID 10033013) is 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
The canonical SMILES for 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate is CCCc1nc(CC)c(C(=O)CCN(C(=O)c2cccnc2)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1.
What is the InChIKey of 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
The InChIKey is AKWIQXGPKTWFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O6S/c1-5-11-38-44-35(6-2)39(36(48)20-24-46(33-13-10-23-43-27-33)40(49)32-12-9-22-42-26-32)47(38)28-30-16-18-31(19-17-30)34-14-7-8-15-37(34)54(51,52)45-41(50)53-25-21-29(3)4/h7-10,12-19,22-23,26-27,29H,5-6,11,20-21,24-25,28H2,1-4H3,(H,45,50).
What are the key properties of 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate has a molecular weight of 750.92 g/mol, XLogP of 7.28, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[2-[4-[[4-ethyl-2-propyl-5-[3-[pyridine-3-carbonyl(pyridin-3-yl)amino]propanoyl]imidazol-1-yl]methyl]phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 10033013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).