[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C26H32N2O5 — CID 55926259

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCCc3ccccc32)C(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-4-32-20-14-12-19(13-15-20)25(30)28-24(17(2)3)26(31)33-16-23(29)27-22-11-7-9-18-8-5-6-10-21(18)22/h5-6,8,10,12-15,17,22,24H,4,7,9,11,16H2,1-3H3,(H,27,29)(H,28,30)/t22?,24-/m0/s1
InChIKeyGZVDJVZRVJUDSZ-GITCGBDTSA-N
MW452.55 g/mol
LogP3.58
Rot. Bonds9

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55926259) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55926259
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCCc3ccccc32)C(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-4-32-20-14-12-19(13-15-20)25(30)28-24(17(2)3)26(31)33-16-23(29)27-22-11-7-9-18-8-5-6-10-21(18)22/h5-6,8,10,12-15,17,22,24H,4,7,9,11,16H2,1-3H3,(H,27,29)(H,28,30)/t22?,24-/m0/s1
InChIKeyGZVDJVZRVJUDSZ-GITCGBDTSA-N
XLogP3.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55926259) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCCc3ccccc32)C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is GZVDJVZRVJUDSZ-GITCGBDTSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-4-32-20-14-12-19(13-15-20)25(30)28-24(17(2)3)26(31)33-16-23(29)27-22-11-7-9-18-8-5-6-10-21(18)22/h5-6,8,10,12-15,17,22,24H,4,7,9,11,16H2,1-3H3,(H,27,29)(H,28,30)/t22?,24-/m0/s1.
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 452.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55926259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).