3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid

C28H34N2O5 — CID 59529401

IUPAC3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOc1cccc(-c2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(C)o2)c1
InChIInChI=1S/C28H34N2O5/c1-18(2)15-25(24-17-26(35-19(24)3)21-7-6-8-23(16-21)34-5)29-22-11-9-20(10-12-22)28(33)30(4)14-13-27(31)32/h6-12,16-18,25,29H,13-15H2,1-5H3,(H,31,32)
InChIKeyOMSQGVLBGSWGOP-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.01
Rot. Bonds11

About 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 59529401) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID59529401
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOc1cccc(-c2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(C)o2)c1
InChIInChI=1S/C28H34N2O5/c1-18(2)15-25(24-17-26(35-19(24)3)21-7-6-8-23(16-21)34-5)29-22-11-9-20(10-12-22)28(33)30(4)14-13-27(31)32/h6-12,16-18,25,29H,13-15H2,1-5H3,(H,31,32)
InChIKeyOMSQGVLBGSWGOP-UHFFFAOYSA-N
XLogP6.01
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid (CID 59529401) is 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid is COc1cccc(-c2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(C)o2)c1.
What is the InChIKey of 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is OMSQGVLBGSWGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-18(2)15-25(24-17-26(35-19(24)3)21-7-6-8-23(16-21)34-5)29-22-11-9-20(10-12-22)28(33)30(4)14-13-27(31)32/h6-12,16-18,25,29H,13-15H2,1-5H3,(H,31,32).
What are the key properties of 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 478.59 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59529401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).