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

C29H35N3O6 — CID 59529350

IUPAC3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCOCc1oc(-c2ccc(OC)nc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H35N3O6/c1-36-18-25-23(16-24(38-25)21-10-13-26(37-2)31-17-21)28(19-6-4-3-5-7-19)32-22-11-8-20(9-12-22)29(35)30-15-14-27(33)34/h8-13,16-17,19,28,32H,3-7,14-15,18H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyKRYHASMZPJZIHW-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.43
Rot. Bonds12

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

3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529350) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529350
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCOCc1oc(-c2ccc(OC)nc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H35N3O6/c1-36-18-25-23(16-24(38-25)21-10-13-26(37-2)31-17-21)28(19-6-4-3-5-7-19)32-22-11-8-20(9-12-22)29(35)30-15-14-27(33)34/h8-13,16-17,19,28,32H,3-7,14-15,18H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyKRYHASMZPJZIHW-UHFFFAOYSA-N
XLogP5.43
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 59529350) is 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid is COCc1oc(-c2ccc(OC)nc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is KRYHASMZPJZIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-36-18-25-23(16-24(38-25)21-10-13-26(37-2)31-17-21)28(19-6-4-3-5-7-19)32-22-11-8-20(9-12-22)29(35)30-15-14-27(33)34/h8-13,16-17,19,28,32H,3-7,14-15,18H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 521.61 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).