ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C26H42N2O6 — CID 70523347

IUPACethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOCCCN(CC(=O)OC(C)(C)C)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C26H42N2O6/c1-7-32-18-12-17-28(19-23(29)34-26(4,5)6)24(30)20(3)27-22(25(31)33-8-2)16-15-21-13-10-9-11-14-21/h9-11,13-14,20,22,27H,7-8,12,15-19H2,1-6H3/t20-,22-/m0/s1
InChIKeyQXEUSNDINNCGBX-UNMCSNQZSA-N
MW478.63 g/mol
LogP3.13
Rot. Bonds15

About ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 70523347) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID70523347
Molecular FormulaC26H42N2O6
Molecular Weight478.63 g/mol
Exact Mass478.30
IUPAC Nameethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOCCCN(CC(=O)OC(C)(C)C)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C26H42N2O6/c1-7-32-18-12-17-28(19-23(29)34-26(4,5)6)24(30)20(3)27-22(25(31)33-8-2)16-15-21-13-10-9-11-14-21/h9-11,13-14,20,22,27H,7-8,12,15-19H2,1-6H3/t20-,22-/m0/s1
InChIKeyQXEUSNDINNCGBX-UNMCSNQZSA-N
XLogP3.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 14461637
2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 20833024
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 70401707
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 13389811
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418
tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 14801864
2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
CID 70552632

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 70523347) is ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOCCCN(CC(=O)OC(C)(C)C)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is QXEUSNDINNCGBX-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H42N2O6/c1-7-32-18-12-17-28(19-23(29)34-26(4,5)6)24(30)20(3)27-22(25(31)33-8-2)16-15-21-13-10-9-11-14-21/h9-11,13-14,20,22,27H,7-8,12,15-19H2,1-6H3/t20-,22-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 478.63 g/mol, XLogP of 3.13, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 70523347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).