methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate

C24H24N2O5 — CID 22836880

IUPACmethyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N1CCCC[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C24H24N2O5/c1-31-24(30)20(15-16-9-3-2-4-10-16)25-14-8-7-13-19(23(25)29)26-21(27)17-11-5-6-12-18(17)22(26)28/h2-6,9-12,19-20H,7-8,13-15H2,1H3/t19-,20+/m0/s1
InChIKeyMVRGJSVXTXSNGH-VQTJNVASSA-N
MW420.47 g/mol
LogP2.45
Rot. Bonds5

About methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate

methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate (PubChem CID 22836880) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate
PubChem CID22836880
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N1CCCC[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C24H24N2O5/c1-31-24(30)20(15-16-9-3-2-4-10-16)25-14-8-7-13-19(23(25)29)26-21(27)17-11-5-6-12-18(17)22(26)28/h2-6,9-12,19-20H,7-8,13-15H2,1H3/t19-,20+/m0/s1
InChIKeyMVRGJSVXTXSNGH-VQTJNVASSA-N
XLogP2.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate (CID 22836880) is methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)N1CCCC[C@H](N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate?
The InChIKey is MVRGJSVXTXSNGH-VQTJNVASSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-31-24(30)20(15-16-9-3-2-4-10-16)25-14-8-7-13-19(23(25)29)26-21(27)17-11-5-6-12-18(17)22(26)28/h2-6,9-12,19-20H,7-8,13-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate?
methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate has a molecular weight of 420.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 22836880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).