2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid

C41H47N3O6S — CID 67662749

IUPAC2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)O)cc3c2CCNC(CCCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C41H47N3O6S/c1-27-22-28(2)24-31(23-27)38-34(35-25-32(16-19-36(35)43-38)41(3,4)40(46)47)20-21-42-37(39(45)50-26-30-10-7-6-8-11-30)13-9-12-29-14-17-33(18-15-29)44-51(5,48)49/h6-8,10-11,14-19,22-25,37,42-44H,9,12-13,20-21,26H2,1-5H3,(H,46,47)
InChIKeyDVIYQWLXOLVCQW-UHFFFAOYSA-N
MW709.91 g/mol
LogP7.45
Rot. Bonds16

About 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid

2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid (PubChem CID 67662749) has the molecular formula C41H47N3O6S and a molecular weight of 709.91 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid
PubChem CID67662749
Molecular FormulaC41H47N3O6S
Molecular Weight709.91 g/mol
Exact Mass709.32
IUPAC Name2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)O)cc3c2CCNC(CCCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C41H47N3O6S/c1-27-22-28(2)24-31(23-27)38-34(35-25-32(16-19-36(35)43-38)41(3,4)40(46)47)20-21-42-37(39(45)50-26-30-10-7-6-8-11-30)13-9-12-29-14-17-33(18-15-29)44-51(5,48)49/h6-8,10-11,14-19,22-25,37,42-44H,9,12-13,20-21,26H2,1-5H3,(H,46,47)
InChIKeyDVIYQWLXOLVCQW-UHFFFAOYSA-N
XLogP7.45
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide
CID 59944552
N-[4-[4-[2-[2-[3,5-di(propan-2-yl)phenyl]-5-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
CID 101137358
2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
CID 22120674
2-(3,5-dimethylphenyl)-N,N-bis(2-methylpropyl)-3-[2-(5-pyridin-3-ylpentan-2-ylamino)ethyl]-1H-indole-5-carboxamide
CID 67664720
ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate
CID 57252744
2-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid
CID 141150284
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
CID 10257059
ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate
CID 70115289
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid
CID 142022989
2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid (CID 67662749) is 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)O)cc3c2CCNC(CCCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid?
The InChIKey is DVIYQWLXOLVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O6S/c1-27-22-28(2)24-31(23-27)38-34(35-25-32(16-19-36(35)43-38)41(3,4)40(46)47)20-21-42-37(39(45)50-26-30-10-7-6-8-11-30)13-9-12-29-14-17-33(18-15-29)44-51(5,48)49/h6-8,10-11,14-19,22-25,37,42-44H,9,12-13,20-21,26H2,1-5H3,(H,46,47).
What are the key properties of 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid?
2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid has a molecular weight of 709.91 g/mol, XLogP of 7.45, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 67662749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).