2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid

C58H68Cl2FN5O14 — CID 155162821

IUPAC2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid
SMILESCC(C)CC(NC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1)C(=O)O)C(=O)O.CC(C)CC(NC(Cc1ccc(-c2ccccc2)o1)C(=O)O)C(=O)OC(=O)C(CC(C)C)NC(Cn1ccn(CCc2cccc(F)c2)c1=O)C(=O)O
InChIInChI=1S/C39H47FN4O9.C19H21Cl2NO5/c1-24(2)19-31(41-30(35(45)46)22-29-13-14-34(52-29)27-10-6-5-7-11-27)37(49)53-38(50)32(20-25(3)4)42-33(36(47)48)23-44-18-17-43(39(44)51)16-15-26-9-8-12-28(40)21-26;1-10(2)5-15(18(23)24)22-16(19(25)26)9-14-3-4-17(27-14)11-6-12(20)8-13(21)7-11/h5-14,17-18,21,24-25,30-33,41-42H,15-16,19-20,22-23H2,1-4H3,(H,45,46)(H,47,48);3-4,6-8,10,15-16,22H,5,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyUAOQEYOJFYGVMB-UHFFFAOYSA-N
MW1149.11 g/mol
LogP8.86
Rot. Bonds29

About 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid

2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid (PubChem CID 155162821) has the molecular formula C58H68Cl2FN5O14 and a molecular weight of 1149.11 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid
PubChem CID155162821
Molecular FormulaC58H68Cl2FN5O14
Molecular Weight1149.11 g/mol
Exact Mass1147.41
IUPAC Name2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid
SMILESCC(C)CC(NC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1)C(=O)O)C(=O)O.CC(C)CC(NC(Cc1ccc(-c2ccccc2)o1)C(=O)O)C(=O)OC(=O)C(CC(C)C)NC(Cn1ccn(CCc2cccc(F)c2)c1=O)C(=O)O
InChIInChI=1S/C39H47FN4O9.C19H21Cl2NO5/c1-24(2)19-31(41-30(35(45)46)22-29-13-14-34(52-29)27-10-6-5-7-11-27)37(49)53-38(50)32(20-25(3)4)42-33(36(47)48)23-44-18-17-43(39(44)51)16-15-26-9-8-12-28(40)21-26;1-10(2)5-15(18(23)24)22-16(19(25)26)9-14-3-4-17(27-14)11-6-12(20)8-13(21)7-11/h5-14,17-18,21,24-25,30-33,41-42H,15-16,19-20,22-23H2,1-4H3,(H,45,46)(H,47,48);3-4,6-8,10,15-16,22H,5,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyUAOQEYOJFYGVMB-UHFFFAOYSA-N
XLogP8.86
TPSA281.87 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.11
LogP ≤ 58.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid (CID 155162821) is 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid is CC(C)CC(NC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1)C(=O)O)C(=O)O.CC(C)CC(NC(Cc1ccc(-c2ccccc2)o1)C(=O)O)C(=O)OC(=O)C(CC(C)C)NC(Cn1ccn(CCc2cccc(F)c2)c1=O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid?
The InChIKey is UAOQEYOJFYGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN4O9.C19H21Cl2NO5/c1-24(2)19-31(41-30(35(45)46)22-29-13-14-34(52-29)27-10-6-5-7-11-27)37(49)53-38(50)32(20-25(3)4)42-33(36(47)48)23-44-18-17-43(39(44)51)16-15-26-9-8-12-28(40)21-26;1-10(2)5-15(18(23)24)22-16(19(25)26)9-14-3-4-17(27-14)11-6-12(20)8-13(21)7-11/h5-14,17-18,21,24-25,30-33,41-42H,15-16,19-20,22-23H2,1-4H3,(H,45,46)(H,47,48);3-4,6-8,10,15-16,22H,5,9H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid?
2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid has a molecular weight of 1149.11 g/mol, XLogP of 8.86, 29 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid is sourced from PubChem (CID 155162821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).