2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid

C30H44N4O6S — CID 142676848

IUPAC2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCCCCC1CC(NC(=O)NC(CC(C)C)C(=O)O)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C30H44N4O6S/c1-5-6-7-25-19-24(31-30(37)32-28(29(35)36)18-21(2)3)16-17-34(25)20-22-8-12-26(13-9-22)40-27-14-10-23(11-15-27)33-41(4,38)39/h8-15,21,24-25,28,33H,5-7,16-20H2,1-4H3,(H,35,36)(H2,31,32,37)
InChIKeyKRQHNPXFMUSNIU-UHFFFAOYSA-N
MW588.77 g/mol
LogP5.17
Rot. Bonds14

About 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid

2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 142676848) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid
PubChem CID142676848
Molecular FormulaC30H44N4O6S
Molecular Weight588.77 g/mol
Exact Mass588.30
IUPAC Name2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCCCCC1CC(NC(=O)NC(CC(C)C)C(=O)O)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C30H44N4O6S/c1-5-6-7-25-19-24(31-30(37)32-28(29(35)36)18-21(2)3)16-17-34(25)20-22-8-12-26(13-9-22)40-27-14-10-23(11-15-27)33-41(4,38)39/h8-15,21,24-25,28,33H,5-7,16-20H2,1-4H3,(H,35,36)(H2,31,32,37)
InChIKeyKRQHNPXFMUSNIU-UHFFFAOYSA-N
XLogP5.17
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride
CID 142677040
3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide
CID 142676758
5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride
CID 142688770
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride
CID 142688797
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
N-[4-[4-[[4-(butylamino)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 58688850
1-(2-hydroxybutyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037896
N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
CID 142676608
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid (CID 142676848) is 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid is CCCCC1CC(NC(=O)NC(CC(C)C)C(=O)O)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is KRQHNPXFMUSNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O6S/c1-5-6-7-25-19-24(31-30(37)32-28(29(35)36)18-21(2)3)16-17-34(25)20-22-8-12-26(13-9-22)40-27-14-10-23(11-15-27)33-41(4,38)39/h8-15,21,24-25,28,33H,5-7,16-20H2,1-4H3,(H,35,36)(H2,31,32,37).
What are the key properties of 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid?
2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 588.77 g/mol, XLogP of 5.17, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 142676848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).