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

C30H37N3O6 — CID 59529372

IUPAC3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOCc1oc(-c2ccc(OC)nc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H37N3O6/c1-33(16-15-28(34)35)30(36)21-9-12-23(13-10-21)32-29(20-7-5-4-6-8-20)24-17-25(39-26(24)19-37-2)22-11-14-27(38-3)31-18-22/h9-14,17-18,20,29,32H,4-8,15-16,19H2,1-3H3,(H,34,35)
InChIKeyUBPPMDGJWZWNJK-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.78
Rot. Bonds12

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

3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 59529372) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID59529372
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOCc1oc(-c2ccc(OC)nc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H37N3O6/c1-33(16-15-28(34)35)30(36)21-9-12-23(13-10-21)32-29(20-7-5-4-6-8-20)24-17-25(39-26(24)19-37-2)22-11-14-27(38-3)31-18-22/h9-14,17-18,20,29,32H,4-8,15-16,19H2,1-3H3,(H,34,35)
InChIKeyUBPPMDGJWZWNJK-UHFFFAOYSA-N
XLogP5.78
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.78
H-Bond Donors ≤ 52
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]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 59529372) is 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is COCc1oc(-c2ccc(OC)nc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=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]-methylamino]propanoic acid?
The InChIKey is UBPPMDGJWZWNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-33(16-15-28(34)35)30(36)21-9-12-23(13-10-21)32-29(20-7-5-4-6-8-20)24-17-25(39-26(24)19-37-2)22-11-14-27(38-3)31-18-22/h9-14,17-18,20,29,32H,4-8,15-16,19H2,1-3H3,(H,34,35).
What are the key properties of 3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[2-(methoxymethyl)-5-(6-methoxy-3-pyridinyl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 535.64 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 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]-methylamino]propanoic acid is sourced from PubChem (CID 59529372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).