acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate

C42H61N3O10 — CID 144883814

IUPACacetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate
SMILESCC=O.CCC(CC)C(=O)OC.CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cccc(C)c2)o1)C(CC)N(C=O)OCc1ccccc1.COC=O
InChIInChI=1S/C31H39N3O5.C7H14O2.C2H4O2.C2H4O/c1-4-6-8-16-26(27(5-2)34(22-35)38-20-24-13-9-7-10-14-24)30(36)32-21-33-31(37)29-18-17-28(39-29)25-15-11-12-23(3)19-25;1-4-6(5-2)7(8)9-3;1-4-2-3;1-2-3/h7,9-15,17-19,22,26-27H,4-6,8,16,20-21H2,1-3H3,(H,32,36)(H,33,37);6H,4-5H2,1-3H3;2H,1H3;2H,1H3
InChIKeyAHFGJKWYKMFATB-UHFFFAOYSA-N
MW767.96 g/mol
LogP7.21
Rot. Bonds20

About acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate

acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate (PubChem CID 144883814) has the molecular formula C42H61N3O10 and a molecular weight of 767.96 g/mol. Its IUPAC name is acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate.

Molecular Properties

Compound Nameacetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate
PubChem CID144883814
Molecular FormulaC42H61N3O10
Molecular Weight767.96 g/mol
Exact Mass767.44
IUPAC Nameacetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate
SMILESCC=O.CCC(CC)C(=O)OC.CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cccc(C)c2)o1)C(CC)N(C=O)OCc1ccccc1.COC=O
InChIInChI=1S/C31H39N3O5.C7H14O2.C2H4O2.C2H4O/c1-4-6-8-16-26(27(5-2)34(22-35)38-20-24-13-9-7-10-14-24)30(36)32-21-33-31(37)29-18-17-28(39-29)25-15-11-12-23(3)19-25;1-4-6(5-2)7(8)9-3;1-4-2-3;1-2-3/h7,9-15,17-19,22,26-27H,4-6,8,16,20-21H2,1-3H3,(H,32,36)(H,33,37);6H,4-5H2,1-3H3;2H,1H3;2H,1H3
InChIKeyAHFGJKWYKMFATB-UHFFFAOYSA-N
XLogP7.21
TPSA170.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
CID 118225732
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
dimethyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 118225735
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 146176545
[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225933
methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate
CID 118226058
[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate
CID 145228265
[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate
CID 137361708
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 146176555
2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium
CID 154502133

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate?
The IUPAC name of acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate (CID 144883814) is acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate.
What is the SMILES notation for acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate?
The canonical SMILES for acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate is CC=O.CCC(CC)C(=O)OC.CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cccc(C)c2)o1)C(CC)N(C=O)OCc1ccccc1.COC=O.
What is the InChIKey of acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate?
The InChIKey is AHFGJKWYKMFATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5.C7H14O2.C2H4O2.C2H4O/c1-4-6-8-16-26(27(5-2)34(22-35)38-20-24-13-9-7-10-14-24)30(36)32-21-33-31(37)29-18-17-28(39-29)25-15-11-12-23(3)19-25;1-4-6(5-2)7(8)9-3;1-4-2-3;1-2-3/h7,9-15,17-19,22,26-27H,4-6,8,16,20-21H2,1-3H3,(H,32,36)(H,33,37);6H,4-5H2,1-3H3;2H,1H3;2H,1H3.
What are the key properties of acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate?
acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate has a molecular weight of 767.96 g/mol, XLogP of 7.21, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate is sourced from PubChem (CID 144883814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).