5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide

C23H28N2O6 — CID 71503561

IUPAC5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide
SMILESCOC/C=C/[C@H](CC(=O)Cn1c(C=O)ccc1C(=O)N(C)OC)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c1-24(30-3)23(28)22-12-11-19(16-26)25(22)15-20(27)14-21(10-7-13-29-2)31-17-18-8-5-4-6-9-18/h4-12,16,21H,13-15,17H2,1-3H3/b10-7+/t21-/m1/s1
InChIKeyRHHBZOLSOCLJMA-TYOLEZHBSA-N
MW428.49 g/mol
LogP2.68
Rot. Bonds13

About 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide

5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide (PubChem CID 71503561) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide
PubChem CID71503561
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide
SMILESCOC/C=C/[C@H](CC(=O)Cn1c(C=O)ccc1C(=O)N(C)OC)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c1-24(30-3)23(28)22-12-11-19(16-26)25(22)15-20(27)14-21(10-7-13-29-2)31-17-18-8-5-4-6-9-18/h4-12,16,21H,13-15,17H2,1-3H3/b10-7+/t21-/m1/s1
InChIKeyRHHBZOLSOCLJMA-TYOLEZHBSA-N
XLogP2.68
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one
CID 71504858
(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
CID 102575982
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
(2R)-4-oxo-2-phenylmethoxydecanal
CID 102575981
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
4-hydroxy-2-phenylmethoxypentanal
CID 150721664
[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene
CID 135036465
(2S,3R,5S)-N-methoxy-3-(methoxymethoxy)-N,2,6-trimethyl-5-phenylmethoxyheptanamide
CID 10248402
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
3-fluoro-N-methoxy-N-methyl-4,5-bis(phenylmethoxy)benzamide
CID 118460227
tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate
CID 158981028
N-methoxy-N-methyl-3-phenylbutanamide
CID 22612044

Frequently Asked Questions

What is the IUPAC name of 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide?
The IUPAC name of 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide (CID 71503561) is 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide.
What is the SMILES notation for 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide?
The canonical SMILES for 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide is COC/C=C/[C@H](CC(=O)Cn1c(C=O)ccc1C(=O)N(C)OC)OCc1ccccc1.
What is the InChIKey of 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide?
The InChIKey is RHHBZOLSOCLJMA-TYOLEZHBSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-24(30-3)23(28)22-12-11-19(16-26)25(22)15-20(27)14-21(10-7-13-29-2)31-17-18-8-5-4-6-9-18/h4-12,16,21H,13-15,17H2,1-3H3/b10-7+/t21-/m1/s1.
What are the key properties of 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide?
5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.68, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71503561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).