5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide

C35H48N3O9P — CID 146176555

IUPAC5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(CP(=O)(OC)OC)cc(OCC)c2)o1)C(CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C35H48N3O9P/c1-6-9-11-16-30(31(7-2)38(25-39)46-22-26-14-12-10-13-15-26)34(40)36-24-37-35(41)33-18-17-32(47-33)28-19-27(20-29(21-28)45-8-3)23-48(42,43-4)44-5/h10,12-15,17-21,25,30-31H,6-9,11,16,22-24H2,1-5H3,(H,36,40)(H,37,41)
InChIKeyJVRMVXUOOMJRAR-UHFFFAOYSA-N
MW685.76 g/mol
LogP6.70
Rot. Bonds22

About 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide

5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide (PubChem CID 146176555) has the molecular formula C35H48N3O9P and a molecular weight of 685.76 g/mol. Its IUPAC name is 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
PubChem CID146176555
Molecular FormulaC35H48N3O9P
Molecular Weight685.76 g/mol
Exact Mass685.31
IUPAC Name5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(CP(=O)(OC)OC)cc(OCC)c2)o1)C(CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C35H48N3O9P/c1-6-9-11-16-30(31(7-2)38(25-39)46-22-26-14-12-10-13-15-26)34(40)36-24-37-35(41)33-18-17-32(47-33)28-19-27(20-29(21-28)45-8-3)23-48(42,43-4)44-5/h10,12-15,17-21,25,30-31H,6-9,11,16,22-24H2,1-5H3,(H,36,40)(H,37,41)
InChIKeyJVRMVXUOOMJRAR-UHFFFAOYSA-N
XLogP6.70
TPSA145.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 56.70
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
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
[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
CID 118226068
bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium
CID 146176548
dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 146176545
methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate
CID 123761926
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate
CID 118226058
[4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate
CID 137361524
methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
CID 118225732
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate
CID 159417848

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide?
The IUPAC name of 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide (CID 146176555) is 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(CP(=O)(OC)OC)cc(OCC)c2)o1)C(CC)N(C=O)OCc1ccccc1.
What is the InChIKey of 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide?
The InChIKey is JVRMVXUOOMJRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3O9P/c1-6-9-11-16-30(31(7-2)38(25-39)46-22-26-14-12-10-13-15-26)34(40)36-24-37-35(41)33-18-17-32(47-33)28-19-27(20-29(21-28)45-8-3)23-48(42,43-4)44-5/h10,12-15,17-21,25,30-31H,6-9,11,16,22-24H2,1-5H3,(H,36,40)(H,37,41).
What are the key properties of 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide?
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide has a molecular weight of 685.76 g/mol, XLogP of 6.70, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide is sourced from PubChem (CID 146176555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).