[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate

C28H28N2O4 — CID 2390655

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C28H28N2O4/c31-26(29-24-17-9-15-21-12-7-8-16-23(21)24)19-34-28(33)25(18-20-10-3-1-4-11-20)30-27(32)22-13-5-2-6-14-22/h1-8,10-14,16,24-25H,9,15,17-19H2,(H,29,31)(H,30,32)/t24-,25-/m0/s1
InChIKeySEFMFPOBPNDMHC-DQEYMECFSA-N
MW456.54 g/mol
LogP3.76
Rot. Bonds8

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate (PubChem CID 2390655) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
PubChem CID2390655
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C28H28N2O4/c31-26(29-24-17-9-15-21-12-7-8-16-23(21)24)19-34-28(33)25(18-20-10-3-1-4-11-20)30-27(32)22-13-5-2-6-14-22/h1-8,10-14,16,24-25H,9,15,17-19H2,(H,29,31)(H,30,32)/t24-,25-/m0/s1
InChIKeySEFMFPOBPNDMHC-DQEYMECFSA-N
XLogP3.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate with MolForge

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Related Compounds

N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 4783472
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848150
N-[(2R)-4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
CID 32745629
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281
(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 944231
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate
CID 4012316
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55926259
bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate
CID 88826102
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate (CID 2390655) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate is O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate?
The InChIKey is SEFMFPOBPNDMHC-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-26(29-24-17-9-15-21-12-7-8-16-23(21)24)19-34-28(33)25(18-20-10-3-1-4-11-20)30-27(32)22-13-5-2-6-14-22/h1-8,10-14,16,24-25H,9,15,17-19H2,(H,29,31)(H,30,32)/t24-,25-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate has a molecular weight of 456.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 2390655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).