N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide

C36H47N5O6S — CID 170416541

IUPACN-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide
SMILESCCCCC1=N[C@@](C)(CNC(=O)C2CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H47N5O6S/c1-6-8-17-32-38-36(5,23-37-34(42)27-13-9-10-14-27)35(43)41(32)21-26-18-19-29(28(20-26)22-46-7-2)30-15-11-12-16-31(30)48(44,45)40-33-24(3)25(4)47-39-33/h11-12,15-16,18-20,27H,6-10,13-14,17,21-23H2,1-5H3,(H,37,42)(H,39,40)/t36-/m0/s1
InChIKeyVEMHVVBJIIYJRU-BHVANESWSA-N
MW677.87 g/mol
LogP6.29
Rot. Bonds15

About N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide

N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide (PubChem CID 170416541) has the molecular formula C36H47N5O6S and a molecular weight of 677.87 g/mol. Its IUPAC name is N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide
PubChem CID170416541
Molecular FormulaC36H47N5O6S
Molecular Weight677.87 g/mol
Exact Mass677.32
IUPAC NameN-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide
SMILESCCCCC1=N[C@@](C)(CNC(=O)C2CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H47N5O6S/c1-6-8-17-32-38-36(5,23-37-34(42)27-13-9-10-14-27)35(43)41(32)21-26-18-19-29(28(20-26)22-46-7-2)30-15-11-12-16-31(30)48(44,45)40-33-24(3)25(4)47-39-33/h11-12,15-16,18-20,27H,6-10,13-14,17,21-23H2,1-5H3,(H,37,42)(H,39,40)/t36-/m0/s1
InChIKeyVEMHVVBJIIYJRU-BHVANESWSA-N
XLogP6.29
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide
CID 170353608
2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414112
2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353522
2-[4-[[(4S)-2-butyl-4-ethyl-4-(2-methoxyethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170416591
2-[4-[[2-butyl-4-ethyl-4-(2-fluoroethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353636
CID 174043904
CID 174043904
2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414527
2-[4-[[2-(cyclobutylmethyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414760
2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414039
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4,5-dimethoxybenzenesulfonamide
CID 22574677
N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide
CID 54470438
2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 176721426

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide (CID 170416541) is N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide is CCCCC1=N[C@@](C)(CNC(=O)C2CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide?
The InChIKey is VEMHVVBJIIYJRU-BHVANESWSA-N. The full InChI is InChI=1S/C36H47N5O6S/c1-6-8-17-32-38-36(5,23-37-34(42)27-13-9-10-14-27)35(43)41(32)21-26-18-19-29(28(20-26)22-46-7-2)30-15-11-12-16-31(30)48(44,45)40-33-24(3)25(4)47-39-33/h11-12,15-16,18-20,27H,6-10,13-14,17,21-23H2,1-5H3,(H,37,42)(H,39,40)/t36-/m0/s1.
What are the key properties of N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide?
N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide has a molecular weight of 677.87 g/mol, XLogP of 6.29, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 170416541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).