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

C35H39N3O6S — CID 18512380

IUPAC3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C35H39N3O6S/c1-26-32(37-45(2,42)43)11-7-12-33(26)38(24-28-8-4-3-5-9-28)25-29-16-20-31(21-17-29)44-30-18-14-27(15-19-30)10-6-13-34(39)36-23-22-35(40)41/h3-5,7-9,11-12,14-21,37H,6,10,13,22-25H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyMSLCZXYSBUHHTA-UHFFFAOYSA-N
MW629.78 g/mol
LogP6.28
Rot. Bonds16

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

3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid (PubChem CID 18512380) has the molecular formula C35H39N3O6S and a molecular weight of 629.78 g/mol. Its IUPAC name is 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid
PubChem CID18512380
Molecular FormulaC35H39N3O6S
Molecular Weight629.78 g/mol
Exact Mass629.26
IUPAC Name3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C35H39N3O6S/c1-26-32(37-45(2,42)43)11-7-12-33(26)38(24-28-8-4-3-5-9-28)25-29-16-20-31(21-17-29)44-30-18-14-27(15-19-30)10-6-13-34(39)36-23-22-35(40)41/h3-5,7-9,11-12,14-21,37H,6,10,13,22-25H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyMSLCZXYSBUHHTA-UHFFFAOYSA-N
XLogP6.28
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic 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-{[4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxyl}phenyl)butanoyl]amino}butanoic Acid
CID 18512162
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid (CID 18512380) is 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid?
The InChIKey is MSLCZXYSBUHHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O6S/c1-26-32(37-45(2,42)43)11-7-12-33(26)38(24-28-8-4-3-5-9-28)25-29-16-20-31(21-17-29)44-30-18-14-27(15-19-30)10-6-13-34(39)36-23-22-35(40)41/h3-5,7-9,11-12,14-21,37H,6,10,13,22-25H2,1-2H3,(H,36,39)(H,40,41).
What are the key properties of 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid?
3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid has a molecular weight of 629.78 g/mol, XLogP of 6.28, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]propanoic acid is sourced from PubChem (CID 18512380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).