2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C31H35N3O7S — CID 68714630

IUPAC2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2cccc(OCCN(C)C)c12
InChIInChI=1S/C31H35N3O7S/c1-19(2)28(31(36)37)33-42(38,39)24-15-11-22(12-16-24)21-9-13-23(14-10-21)32-30(35)29-20(3)27-25(40-18-17-34(4)5)7-6-8-26(27)41-29/h6-16,19,28,33H,17-18H2,1-5H3,(H,32,35)(H,36,37)
InChIKeyVQDUKPGQJKXJSV-UHFFFAOYSA-N
MW593.70 g/mol
LogP4.99
Rot. Bonds12

About 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68714630) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68714630
Molecular FormulaC31H35N3O7S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC Name2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2cccc(OCCN(C)C)c12
InChIInChI=1S/C31H35N3O7S/c1-19(2)28(31(36)37)33-42(38,39)24-15-11-22(12-16-24)21-9-13-23(14-10-21)32-30(35)29-20(3)27-25(40-18-17-34(4)5)7-6-8-26(27)41-29/h6-16,19,28,33H,17-18H2,1-5H3,(H,32,35)(H,36,37)
InChIKeyVQDUKPGQJKXJSV-UHFFFAOYSA-N
XLogP4.99
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68716439
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788452
(2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11421461
(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365532
(2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11455399
(2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11250112
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-pyridin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365269
methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 148549309
3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68716204
3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714102
(2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11753701
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714704

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 68714630) is 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2cccc(OCCN(C)C)c12.
What is the InChIKey of 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is VQDUKPGQJKXJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-19(2)28(31(36)37)33-42(38,39)24-15-11-22(12-16-24)21-9-13-23(14-10-21)32-30(35)29-20(3)27-25(40-18-17-34(4)5)7-6-8-26(27)41-29/h6-16,19,28,33H,17-18H2,1-5H3,(H,32,35)(H,36,37).
What are the key properties of 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 593.70 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68714630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).