(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid

C35H39N3O7S — CID 68859400

IUPAC(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C35H39N3O7S/c1-24(2)34(35(40)41)36-33(39)23-44-28-17-19-30(20-18-28)45-29-15-13-27(14-16-29)22-38(21-26-9-6-5-7-10-26)32-12-8-11-31(25(32)3)37-46(4,42)43/h5-20,24,34,37H,21-23H2,1-4H3,(H,36,39)(H,40,41)/t34-/m0/s1
InChIKeyLOUDBLSKRYYWFA-UMSFTDKQSA-N
MW645.78 g/mol
LogP5.97
Rot. Bonds15

About (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid (PubChem CID 68859400) has the molecular formula C35H39N3O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
PubChem CID68859400
Molecular FormulaC35H39N3O7S
Molecular Weight645.78 g/mol
Exact Mass645.25
IUPAC Name(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C35H39N3O7S/c1-24(2)34(35(40)41)36-33(39)23-44-28-17-19-30(20-18-28)45-29-15-13-27(14-16-29)22-38(21-26-9-6-5-7-10-26)32-12-8-11-31(25(32)3)37-46(4,42)43/h5-20,24,34,37H,21-23H2,1-4H3,(H,36,39)(H,40,41)/t34-/m0/s1
InChIKeyLOUDBLSKRYYWFA-UMSFTDKQSA-N
XLogP5.97
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic 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

(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512381
N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
N-[3-[benzyl-[[4-[4-(methoxymethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512043
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-(6-hydroxyhexyl)propanamide
CID 18512319
2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
CID 18512072
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211
N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 91148067
2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid
CID 18512228
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid (CID 68859400) is (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is LOUDBLSKRYYWFA-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H39N3O7S/c1-24(2)34(35(40)41)36-33(39)23-44-28-17-19-30(20-18-28)45-29-15-13-27(14-16-29)22-38(21-26-9-6-5-7-10-26)32-12-8-11-31(25(32)3)37-46(4,42)43/h5-20,24,34,37H,21-23H2,1-4H3,(H,36,39)(H,40,41)/t34-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 645.78 g/mol, XLogP of 5.97, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 68859400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).