N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide

C43H45N5O4S — CID 19754058

IUPACN-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
SMILESCCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1C
InChIInChI=1S/C43H45N5O4S/c1-4-6-22-38-46-41-30(3)36(45-39(49)23-7-5-2)28-44-42(41)48(38)29-31-24-26-32(27-25-31)35-20-14-15-21-37(35)53(51,52)47-43(50)40(33-16-10-8-11-17-33)34-18-12-9-13-19-34/h8-21,24-28,40H,4-7,22-23,29H2,1-3H3,(H,45,49)(H,47,50)
InChIKeyCWAUBSYEXKMPDG-UHFFFAOYSA-N
MW727.93 g/mol
LogP8.56
Rot. Bonds15

About N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide

N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide (PubChem CID 19754058) has the molecular formula C43H45N5O4S and a molecular weight of 727.93 g/mol. Its IUPAC name is N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide.

Molecular Properties

Compound NameN-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
PubChem CID19754058
Molecular FormulaC43H45N5O4S
Molecular Weight727.93 g/mol
Exact Mass727.32
IUPAC NameN-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
SMILESCCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1C
InChIInChI=1S/C43H45N5O4S/c1-4-6-22-38-46-41-30(3)36(45-39(49)23-7-5-2)28-44-42(41)48(38)29-31-24-26-32(27-25-31)35-20-14-15-21-37(35)53(51,52)47-43(50)40(33-16-10-8-11-17-33)34-18-12-9-13-19-34/h8-21,24-28,40H,4-7,22-23,29H2,1-3H3,(H,45,49)(H,47,50)
InChIKeyCWAUBSYEXKMPDG-UHFFFAOYSA-N
XLogP8.56
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.93
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The IUPAC name of N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide (CID 19754058) is N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide.
What is the SMILES notation for N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The canonical SMILES for N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide is CCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1C.
What is the InChIKey of N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The InChIKey is CWAUBSYEXKMPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N5O4S/c1-4-6-22-38-46-41-30(3)36(45-39(49)23-7-5-2)28-44-42(41)48(38)29-31-24-26-32(27-25-31)35-20-14-15-21-37(35)53(51,52)47-43(50)40(33-16-10-8-11-17-33)34-18-12-9-13-19-34/h8-21,24-28,40H,4-7,22-23,29H2,1-3H3,(H,45,49)(H,47,50).
What are the key properties of N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide has a molecular weight of 727.93 g/mol, XLogP of 8.56, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[[4-[2-[(2,2-diphenylacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide is sourced from PubChem (CID 19754058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).