[1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate

C28H39NO12 — CID 157117387

IUPAC[1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate
SMILESCOCCOC(=O)CCOC(=O)C(Cc1ccccc1)NC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)C
InChIInChI=1S/C28H39NO12/c1-17(2)25(32)40-19(4)27(34)41-20(5)26(33)39-18(3)24(31)29-22(16-21-10-8-7-9-11-21)28(35)38-13-12-23(30)37-15-14-36-6/h7-11,17-20,22H,12-16H2,1-6H3,(H,29,31)
InChIKeyQDESPTXRALROJZ-UHFFFAOYSA-N
MW581.62 g/mol
LogP1.29
Rot. Bonds17

About [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate

[1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate (PubChem CID 157117387) has the molecular formula C28H39NO12 and a molecular weight of 581.62 g/mol. Its IUPAC name is [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate
PubChem CID157117387
Molecular FormulaC28H39NO12
Molecular Weight581.62 g/mol
Exact Mass581.25
IUPAC Name[1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate
SMILESCOCCOC(=O)CCOC(=O)C(Cc1ccccc1)NC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)C
InChIInChI=1S/C28H39NO12/c1-17(2)25(32)40-19(4)27(34)41-20(5)26(33)39-18(3)24(31)29-22(16-21-10-8-7-9-11-21)28(35)38-13-12-23(30)37-15-14-36-6/h7-11,17-20,22H,12-16H2,1-6H3,(H,29,31)
InChIKeyQDESPTXRALROJZ-UHFFFAOYSA-N
XLogP1.29
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate with MolForge

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Related Compounds

2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate
CID 156622361
2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 157408186
methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
CID 11067996
2-methoxyethyl (2R)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59914943
2-methoxyethyl (2S)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59050300
2-methoxyethyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-oxobutanoate
CID 156622371
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
2-(2-methoxyethoxy)ethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 10863585
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721

Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate?
The IUPAC name of [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate (CID 157117387) is [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate?
The canonical SMILES for [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate is COCCOC(=O)CCOC(=O)C(Cc1ccccc1)NC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)C.
What is the InChIKey of [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate?
The InChIKey is QDESPTXRALROJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO12/c1-17(2)25(32)40-19(4)27(34)41-20(5)26(33)39-18(3)24(31)29-22(16-21-10-8-7-9-11-21)28(35)38-13-12-23(30)37-15-14-36-6/h7-11,17-20,22H,12-16H2,1-6H3,(H,29,31).
What are the key properties of [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate?
[1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate has a molecular weight of 581.62 g/mol, XLogP of 1.29, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 157117387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).