[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate

C29H34N2O4 — CID 5185063

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H34N2O4/c32-26(30-19-29-15-21-11-22(16-29)13-23(12-21)17-29)18-35-28(34)25(14-20-7-3-1-4-8-20)31-27(33)24-9-5-2-6-10-24/h1-10,21-23,25H,11-19H2,(H,30,32)(H,31,33)
InChIKeyYZTCZJJTGHNIIL-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.90
Rot. Bonds9

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate (PubChem CID 5185063) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
PubChem CID5185063
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H34N2O4/c32-26(30-19-29-15-21-11-22(16-29)13-23(12-21)17-29)18-35-28(34)25(14-20-7-3-1-4-8-20)31-27(33)24-9-5-2-6-10-24/h1-10,21-23,25H,11-19H2,(H,30,32)(H,31,33)
InChIKeyYZTCZJJTGHNIIL-UHFFFAOYSA-N
XLogP3.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate with MolForge

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Related Compounds

[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582572
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 9491599
(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 37267352
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate
CID 41300137
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 3372467
[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833521
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2121472
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2582585
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 7842645
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 8821195

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate (CID 5185063) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate is O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The InChIKey is YZTCZJJTGHNIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c32-26(30-19-29-15-21-11-22(16-29)13-23(12-21)17-29)18-35-28(34)25(14-20-7-3-1-4-8-20)31-27(33)24-9-5-2-6-10-24/h1-10,21-23,25H,11-19H2,(H,30,32)(H,31,33).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate has a molecular weight of 474.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 5185063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).