N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C26H27N3O4 — CID 97067383

IUPACN-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)N[C@H](Cc3ccccc3)Cc3cnc[nH]3)c(=O)oc2c1
InChIInChI=1S/C26H27N3O4/c1-17-22-9-8-21(32-2)14-24(22)33-26(31)23(17)10-11-25(30)29-19(13-20-15-27-16-28-20)12-18-6-4-3-5-7-18/h3-9,14-16,19H,10-13H2,1-2H3,(H,27,28)(H,29,30)/t19-/m1/s1
InChIKeyWCYSFFOHDFRCAB-LJQANCHMSA-N
MW445.52 g/mol
LogP3.74
Rot. Bonds9

About N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 97067383) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID97067383
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)N[C@H](Cc3ccccc3)Cc3cnc[nH]3)c(=O)oc2c1
InChIInChI=1S/C26H27N3O4/c1-17-22-9-8-21(32-2)14-24(22)33-26(31)23(17)10-11-25(30)29-19(13-20-15-27-16-28-20)12-18-6-4-3-5-7-18/h3-9,14-16,19H,10-13H2,1-2H3,(H,27,28)(H,29,30)/t19-/m1/s1
InChIKeyWCYSFFOHDFRCAB-LJQANCHMSA-N
XLogP3.74
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 51272048
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 46554584
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 42924068
N-(2-amino-1-cyclopropylethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119613652
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
N-(1H-indol-4-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 47093053
methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 97067383) is N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is COc1ccc2c(C)c(CCC(=O)N[C@H](Cc3ccccc3)Cc3cnc[nH]3)c(=O)oc2c1.
What is the InChIKey of N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is WCYSFFOHDFRCAB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-22-9-8-21(32-2)14-24(22)33-26(31)23(17)10-11-25(30)29-19(13-20-15-27-16-28-20)12-18-6-4-3-5-7-18/h3-9,14-16,19H,10-13H2,1-2H3,(H,27,28)(H,29,30)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 445.52 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 97067383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).