3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid

C32H44N2O7S — CID 67490717

IUPAC3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
SMILESCCCCCC(C)C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1oc2ccc(OCCCS(C)(=O)=O)cc2c1C
InChIInChI=1S/C32H44N2O7S/c1-6-7-8-10-22(2)30(33-25-13-11-24(12-14-25)32(37)34(4)18-17-29(35)36)31-23(3)27-21-26(15-16-28(27)41-31)40-19-9-20-42(5,38)39/h11-16,21-22,30,33H,6-10,17-20H2,1-5H3,(H,35,36)
InChIKeyKLUDPJBWACIZLK-UHFFFAOYSA-N
MW600.78 g/mol
LogP6.47
Rot. Bonds17

About 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid

3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid (PubChem CID 67490717) has the molecular formula C32H44N2O7S and a molecular weight of 600.78 g/mol. Its IUPAC name is 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
PubChem CID67490717
Molecular FormulaC32H44N2O7S
Molecular Weight600.78 g/mol
Exact Mass600.29
IUPAC Name3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
SMILESCCCCCC(C)C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1oc2ccc(OCCCS(C)(=O)=O)cc2c1C
InChIInChI=1S/C32H44N2O7S/c1-6-7-8-10-22(2)30(33-25-13-11-24(12-14-25)32(37)34(4)18-17-29(35)36)31-23(3)27-21-26(15-16-28(27)41-31)40-19-9-20-42(5,38)39/h11-16,21-22,30,33H,6-10,17-20H2,1-5H3,(H,35,36)
InChIKeyKLUDPJBWACIZLK-UHFFFAOYSA-N
XLogP6.47
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
CID 67490674
3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 159635781
3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 67490732
3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid
CID 66779319
3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777368
(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777360
fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
CID 143859259
ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
CID 66778829
3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid
CID 59529370
3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
CID 68629306
ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66777783
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 19754398

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid (CID 67490717) is 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid is CCCCCC(C)C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1oc2ccc(OCCCS(C)(=O)=O)cc2c1C.
What is the InChIKey of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is KLUDPJBWACIZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O7S/c1-6-7-8-10-22(2)30(33-25-13-11-24(12-14-25)32(37)34(4)18-17-29(35)36)31-23(3)27-21-26(15-16-28(27)41-31)40-19-9-20-42(5,38)39/h11-16,21-22,30,33H,6-10,17-20H2,1-5H3,(H,35,36).
What are the key properties of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?
3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 600.78 g/mol, XLogP of 6.47, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67490717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).