4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid

C36H41N3O6S — CID 18512162

IUPAC4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCCC(=O)O)cc2)cc1
InChIInChI=1S/C36H41N3O6S/c1-27-33(38-46(2,43)44)12-7-13-34(27)39(25-29-9-4-3-5-10-29)26-30-18-22-32(23-19-30)45-31-20-16-28(17-21-31)11-6-14-35(40)37-24-8-15-36(41)42/h3-5,7,9-10,12-13,16-23,38H,6,8,11,14-15,24-26H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyGKPIXRSGSZCXGX-UHFFFAOYSA-N
MW643.81 g/mol
LogP6.67
Rot. Bonds17

About 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid

4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid (PubChem CID 18512162) has the molecular formula C36H41N3O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid
PubChem CID18512162
Molecular FormulaC36H41N3O6S
Molecular Weight643.81 g/mol
Exact Mass643.27
IUPAC Name4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCCC(=O)O)cc2)cc1
InChIInChI=1S/C36H41N3O6S/c1-27-33(38-46(2,43)44)12-7-13-34(27)39(25-29-9-4-3-5-10-29)26-30-18-22-32(23-19-30)45-31-20-16-28(17-21-31)11-6-14-35(40)37-24-8-15-36(41)42/h3-5,7,9-10,12-13,16-23,38H,6,8,11,14-15,24-26H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyGKPIXRSGSZCXGX-UHFFFAOYSA-N
XLogP6.67
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid with MolForge

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Related Compounds

4-{4-[3-(4-{[Benzyl(3-methanesulfonamido-2-methylphenyl)amino]methyl}phenoxy)phenoxy]butanamido}butanoic acid
CID 10372181
N-[3-(Benzyl-{4-[4-((1R,3S)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10167930
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 10233467
N-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-ethyl}-acetamide
CID 18511910
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)propanoic Acid
CID 18511931
3-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512049
4-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-acetylamino}-butyric acid
CID 18512103
4-{4-[4-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-butyrylamino}-butyric acid
CID 18512130
N-[3-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)propyl]acetamide
CID 18512158
4-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)butanoic Acid
CID 18512168
3-[4-(4-{[(2,4-Difluoro-benzyl)-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512171
4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoic Acid
CID 18512213

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid?
The IUPAC name of 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid (CID 18512162) is 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid?
The InChIKey is GKPIXRSGSZCXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6S/c1-27-33(38-46(2,43)44)12-7-13-34(27)39(25-29-9-4-3-5-10-29)26-30-18-22-32(23-19-30)45-31-20-16-28(17-21-31)11-6-14-35(40)37-24-8-15-36(41)42/h3-5,7,9-10,12-13,16-23,38H,6,8,11,14-15,24-26H2,1-2H3,(H,37,40)(H,41,42).
What are the key properties of 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid?
4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid has a molecular weight of 643.81 g/mol, XLogP of 6.67, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]butanoic acid is sourced from PubChem (CID 18512162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).