3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

C29H35N3O5 — CID 59529389

IUPAC3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOc1cccc(-c2cc(C(Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)C3CCCCC3)c(C)o2)n1
InChIInChI=1S/C29H35N3O5/c1-19-23(18-25(37-19)24-10-7-11-26(31-24)36-3)28(20-8-5-4-6-9-20)30-22-14-12-21(13-15-22)29(35)32(2)17-16-27(33)34/h7,10-15,18,20,28,30H,4-6,8-9,16-17H2,1-3H3,(H,33,34)
InChIKeyLYOKVRUGBHQLIZ-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.94
Rot. Bonds10

About 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 59529389) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID59529389
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOc1cccc(-c2cc(C(Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)C3CCCCC3)c(C)o2)n1
InChIInChI=1S/C29H35N3O5/c1-19-23(18-25(37-19)24-10-7-11-26(31-24)36-3)28(20-8-5-4-6-9-20)30-22-14-12-21(13-15-22)29(35)32(2)17-16-27(33)34/h7,10-15,18,20,28,30H,4-6,8-9,16-17H2,1-3H3,(H,33,34)
InChIKeyLYOKVRUGBHQLIZ-UHFFFAOYSA-N
XLogP5.94
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 59529389) is 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is COc1cccc(-c2cc(C(Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)C3CCCCC3)c(C)o2)n1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is LYOKVRUGBHQLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-19-23(18-25(37-19)24-10-7-11-26(31-24)36-3)28(20-8-5-4-6-9-20)30-22-14-12-21(13-15-22)29(35)32(2)17-16-27(33)34/h7,10-15,18,20,28,30H,4-6,8-9,16-17H2,1-3H3,(H,33,34).
What are the key properties of 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 505.62 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[5-(6-methoxy-2-pyridinyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59529389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).