3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide

C32H37N3O4 — CID 145227985

IUPAC3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
SMILESC=Cc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CCCCC)CN(C=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C32H37N3O4/c1-3-5-7-15-30(21-35(24-36)39-22-26-12-8-6-9-13-26)32(38)34-23-33-31(37)29-18-11-17-28(20-29)27-16-10-14-25(4-2)19-27/h4,6,8-14,16-20,24,30H,2-3,5,7,15,21-23H2,1H3,(H,33,37)(H,34,38)/t30-/m1/s1
InChIKeyHBASKFNTUZWFCL-SSEXGKCCSA-N
MW527.67 g/mol
LogP5.59
Rot. Bonds16

About 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide

3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide (PubChem CID 145227985) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
PubChem CID145227985
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
SMILESC=Cc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CCCCC)CN(C=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C32H37N3O4/c1-3-5-7-15-30(21-35(24-36)39-22-26-12-8-6-9-13-26)32(38)34-23-33-31(37)29-18-11-17-28(20-29)27-16-10-14-25(4-2)19-27/h4,6,8-14,16-20,24,30H,2-3,5,7,15,21-23H2,1H3,(H,33,37)(H,34,38)/t30-/m1/s1
InChIKeyHBASKFNTUZWFCL-SSEXGKCCSA-N
XLogP5.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide
CID 144883839
5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 118225866
5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 118229730
N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 122699079
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
CID 118230838
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 122699029
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]octanoyl]amino]methyl]furan-2-carboxamide
CID 146199585
N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122698986
3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide
CID 145227804
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide?
The IUPAC name of 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide (CID 145227985) is 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide?
The canonical SMILES for 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide is C=Cc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CCCCC)CN(C=O)OCc3ccccc3)c2)c1.
What is the InChIKey of 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide?
The InChIKey is HBASKFNTUZWFCL-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-3-5-7-15-30(21-35(24-36)39-22-26-12-8-6-9-13-26)32(38)34-23-33-31(37)29-18-11-17-28(20-29)27-16-10-14-25(4-2)19-27/h4,6,8-14,16-20,24,30H,2-3,5,7,15,21-23H2,1H3,(H,33,37)(H,34,38)/t30-/m1/s1.
What are the key properties of 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide?
3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide has a molecular weight of 527.67 g/mol, XLogP of 5.59, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide is sourced from PubChem (CID 145227985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).