2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid

C35H49N5O13 — CID 145228244

IUPAC2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid
SMILESC=C(NCC)ON(C=O)C(CC)C(CCCCC)C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC(=O)O)c2)o1.CNC(CC(=O)O)C(=O)O
InChIInChI=1S/C30H40N4O9.C5H9NO4/c1-5-8-9-10-23(24(6-2)34(19-36)43-20(4)31-7-3)29(39)32-18-33-30(40)26-14-13-25(42-26)21-11-12-22(16-35)27(15-21)41-17-28(37)38;1-6-3(5(9)10)2-4(7)8/h11-16,19,23-24,31H,4-10,17-18H2,1-3H3,(H,32,39)(H,33,40)(H,37,38);3,6H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyNJJUMNVHQHZYLB-UHFFFAOYSA-N
MW747.80 g/mol
LogP2.61
Rot. Bonds25

About 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid

2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid (PubChem CID 145228244) has the molecular formula C35H49N5O13 and a molecular weight of 747.80 g/mol. Its IUPAC name is 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid.

Molecular Properties

Compound Name2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid
PubChem CID145228244
Molecular FormulaC35H49N5O13
Molecular Weight747.80 g/mol
Exact Mass747.33
IUPAC Name2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid
SMILESC=C(NCC)ON(C=O)C(CC)C(CCCCC)C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC(=O)O)c2)o1.CNC(CC(=O)O)C(=O)O
InChIInChI=1S/C30H40N4O9.C5H9NO4/c1-5-8-9-10-23(24(6-2)34(19-36)43-20(4)31-7-3)29(39)32-18-33-30(40)26-14-13-25(42-26)21-11-12-22(16-35)27(15-21)41-17-28(37)38;1-6-3(5(9)10)2-4(7)8/h11-16,19,23-24,31H,4-10,17-18H2,1-3H3,(H,32,39)(H,33,40)(H,37,38);3,6H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyNJJUMNVHQHZYLB-UHFFFAOYSA-N
XLogP2.61
TPSA263.14 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.80
LogP ≤ 52.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid?
The IUPAC name of 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid (CID 145228244) is 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid.
What is the SMILES notation for 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid?
The canonical SMILES for 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid is C=C(NCC)ON(C=O)C(CC)C(CCCCC)C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC(=O)O)c2)o1.CNC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid?
The InChIKey is NJJUMNVHQHZYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O9.C5H9NO4/c1-5-8-9-10-23(24(6-2)34(19-36)43-20(4)31-7-3)29(39)32-18-33-30(40)26-14-13-25(42-26)21-11-12-22(16-35)27(15-21)41-17-28(37)38;1-6-3(5(9)10)2-4(7)8/h11-16,19,23-24,31H,4-10,17-18H2,1-3H3,(H,32,39)(H,33,40)(H,37,38);3,6H,2H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid?
2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid has a molecular weight of 747.80 g/mol, XLogP of 2.61, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid is sourced from PubChem (CID 145228244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).