N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid

C30H42N4O10 — CID 144883959

IUPACN-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)cc2)o1)C(CC)N(O)C=O.CNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H31N3O6.C6H11NO4/c1-3-5-6-7-19(20(4-2)27(32)16-29)23(30)25-15-26-24(31)22-13-12-21(33-22)18-10-8-17(14-28)9-11-18;1-7-4(6(10)11)2-3-5(8)9/h8-14,16,19-20,32H,3-7,15H2,1-2H3,(H,25,30)(H,26,31);4,7H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyIYDFPWVXJJYAJF-UHFFFAOYSA-N
MW618.68 g/mol
LogP2.91
Rot. Bonds19

About N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid

N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid (PubChem CID 144883959) has the molecular formula C30H42N4O10 and a molecular weight of 618.68 g/mol. Its IUPAC name is N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid.

Molecular Properties

Compound NameN-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid
PubChem CID144883959
Molecular FormulaC30H42N4O10
Molecular Weight618.68 g/mol
Exact Mass618.29
IUPAC NameN-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)cc2)o1)C(CC)N(O)C=O.CNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H31N3O6.C6H11NO4/c1-3-5-6-7-19(20(4-2)27(32)16-29)23(30)25-15-26-24(31)22-13-12-21(33-22)18-10-8-17(14-28)9-11-18;1-7-4(6(10)11)2-3-5(8)9/h8-14,16,19-20,32H,3-7,15H2,1-2H3,(H,25,30)(H,26,31);4,7H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyIYDFPWVXJJYAJF-UHFFFAOYSA-N
XLogP2.91
TPSA215.58 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 52.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid
CID 118226290
4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225746
2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
CID 123988645
[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225932
2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 118225987
2-[[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 123520750
[[4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
CID 122699080
2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
CID 123298776
[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate
CID 137361708
[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate
CID 145228265
3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 123999055
3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118230906

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid?
The IUPAC name of N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid (CID 144883959) is N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid.
What is the SMILES notation for N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid?
The canonical SMILES for N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)cc2)o1)C(CC)N(O)C=O.CNC(CCC(=O)O)C(=O)O.
What is the InChIKey of N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid?
The InChIKey is IYDFPWVXJJYAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6.C6H11NO4/c1-3-5-6-7-19(20(4-2)27(32)16-29)23(30)25-15-26-24(31)22-13-12-21(33-22)18-10-8-17(14-28)9-11-18;1-7-4(6(10)11)2-3-5(8)9/h8-14,16,19-20,32H,3-7,15H2,1-2H3,(H,25,30)(H,26,31);4,7H,2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid?
N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid has a molecular weight of 618.68 g/mol, XLogP of 2.91, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]-5-(4-formylphenyl)furan-2-carboxamide;2-(methylamino)pentanedioic acid is sourced from PubChem (CID 144883959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).