[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C26H31N3O6 — CID 51919981

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H31N3O6/c1-14(2)21(29-22(31)18-5-3-4-6-19(18)23(29)32)24(33)35-13-20(30)27-25(34)28-26-10-15-7-16(11-26)9-17(8-15)12-26/h3-6,14-17,21H,7-13H2,1-2H3,(H2,27,28,30,34)/t15?,16?,17?,21-,26?/m0/s1
InChIKeyICPRCMUEWMLSQZ-KOQPJMIYSA-N
MW481.55 g/mol
LogP2.64
Rot. Bonds6

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 51919981) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID51919981
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H31N3O6/c1-14(2)21(29-22(31)18-5-3-4-6-19(18)23(29)32)24(33)35-13-20(30)27-25(34)28-26-10-15-7-16(11-26)9-17(8-15)12-26/h3-6,14-17,21H,7-13H2,1-2H3,(H2,27,28,30,34)/t15?,16?,17?,21-,26?/m0/s1
InChIKeyICPRCMUEWMLSQZ-KOQPJMIYSA-N
XLogP2.64
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 51919981) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is ICPRCMUEWMLSQZ-KOQPJMIYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-14(2)21(29-22(31)18-5-3-4-6-19(18)23(29)32)24(33)35-13-20(30)27-25(34)28-26-10-15-7-16(11-26)9-17(8-15)12-26/h3-6,14-17,21H,7-13H2,1-2H3,(H2,27,28,30,34)/t15?,16?,17?,21-,26?/m0/s1.
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 481.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 51919981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).