3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid

C27H33N3O5 — CID 66779319

IUPAC3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cn2)C(C)C)oc2ccc(OCC3CC3)cc12
InChIInChI=1S/C27H33N3O5/c1-16(2)25(29-23-10-7-19(14-28-23)27(33)30(4)12-11-24(31)32)26-17(3)21-13-20(8-9-22(21)35-26)34-15-18-5-6-18/h7-10,13-14,16,18,25H,5-6,11-12,15H2,1-4H3,(H,28,29)(H,31,32)
InChIKeyLZPJEWRLFKKHJA-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.28
Rot. Bonds11

About 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid

3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid (PubChem CID 66779319) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid
PubChem CID66779319
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cn2)C(C)C)oc2ccc(OCC3CC3)cc12
InChIInChI=1S/C27H33N3O5/c1-16(2)25(29-23-10-7-19(14-28-23)27(33)30(4)12-11-24(31)32)26-17(3)21-13-20(8-9-22(21)35-26)34-15-18-5-6-18/h7-10,13-14,16,18,25H,5-6,11-12,15H2,1-4H3,(H,28,29)(H,31,32)
InChIKeyLZPJEWRLFKKHJA-UHFFFAOYSA-N
XLogP5.28
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid with MolForge

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Related Compounds

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-[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-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777368
3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
CID 67490717
fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
CID 143859259
fluoro 3-[[6-[[cyclohexyl-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-3-carbonyl]-methylamino]propanoate
CID 143859256
(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
N-(cyclopropylmethyl)-N-methyl-6-(methylamino)pyridine-3-carboxamide
CID 62179892
4-[[4-(cyclohexylmethoxy)benzoyl]-methylamino]butanoic acid
CID 119172965
N-(cyclopropylmethyl)-6-(ethylamino)-N-methylpyridine-3-carboxamide
CID 62180065
ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate
CID 66778821

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid (CID 66779319) is 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid is Cc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cn2)C(C)C)oc2ccc(OCC3CC3)cc12.
What is the InChIKey of 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is LZPJEWRLFKKHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-16(2)25(29-23-10-7-19(14-28-23)27(33)30(4)12-11-24(31)32)26-17(3)21-13-20(8-9-22(21)35-26)34-15-18-5-6-18/h7-10,13-14,16,18,25H,5-6,11-12,15H2,1-4H3,(H,28,29)(H,31,32).
What are the key properties of 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid?
3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 479.58 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 66779319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).