ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate

C34H49N3O6 — CID 155093781

IUPACethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)NC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C34H49N3O6/c1-6-42-32(40)24(2)22-28(23-25-15-17-27(18-16-25)26-12-8-7-9-13-26)36-30(38)19-20-31(39)37-29(14-10-11-21-35)33(41)43-34(3,4)5/h7-9,12-13,15-18,24,28-29H,6,10-11,14,19-23,35H2,1-5H3,(H,36,38)(H,37,39)
InChIKeyXRXVHVGFABUJMF-UHFFFAOYSA-N
MW595.78 g/mol
LogP4.71
Rot. Bonds17

About ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate

ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 155093781) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID155093781
Molecular FormulaC34H49N3O6
Molecular Weight595.78 g/mol
Exact Mass595.36
IUPAC Nameethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)NC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C34H49N3O6/c1-6-42-32(40)24(2)22-28(23-25-15-17-27(18-16-25)26-12-8-7-9-13-26)36-30(38)19-20-31(39)37-29(14-10-11-21-35)33(41)43-34(3,4)5/h7-9,12-13,15-18,24,28-29H,6,10-11,14,19-23,35H2,1-5H3,(H,36,38)(H,37,39)
InChIKeyXRXVHVGFABUJMF-UHFFFAOYSA-N
XLogP4.71
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356
(2S)-2-[[4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 139368435
sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
CID 74088781
ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 57204865
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 139368417
ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
CID 155691563
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
2,2,3,3-tetradeuterio-4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 129010205
ethyl (2R,4S)-4-[[(6R)-6-acetyl-8-methyl-4-oxononanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159622415
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate (CID 155093781) is ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate is CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)NC(CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is XRXVHVGFABUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-6-42-32(40)24(2)22-28(23-25-15-17-27(18-16-25)26-12-8-7-9-13-26)36-30(38)19-20-31(39)37-29(14-10-11-21-35)33(41)43-34(3,4)5/h7-9,12-13,15-18,24,28-29H,6,10-11,14,19-23,35H2,1-5H3,(H,36,38)(H,37,39).
What are the key properties of ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 595.78 g/mol, XLogP of 4.71, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 155093781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).