5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate

C47H82N2O12 — CID 163708801

IUPAC5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C47H82N2O12/c1-46(2,3)60-44(53)25-21-16-14-12-10-8-7-9-11-13-15-20-24-41(50)48-29-31-56-33-35-58-37-36-57-34-32-55-30-28-42(51)49-40(45(54)61-47(4,5)6)26-27-43(52)59-38-39-22-18-17-19-23-39/h17-19,22-23,40-41,48,50H,7-16,20-21,24-38H2,1-6H3,(H,49,51)
InChIKeyKHKAMEPQTZONDN-UHFFFAOYSA-N
MW867.17 g/mol
LogP7.50
Rot. Bonds38

About 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate

5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate (PubChem CID 163708801) has the molecular formula C47H82N2O12 and a molecular weight of 867.17 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate
PubChem CID163708801
Molecular FormulaC47H82N2O12
Molecular Weight867.17 g/mol
Exact Mass866.59
IUPAC Name5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C47H82N2O12/c1-46(2,3)60-44(53)25-21-16-14-12-10-8-7-9-11-13-15-20-24-41(50)48-29-31-56-33-35-58-37-36-57-34-32-55-30-28-42(51)49-40(45(54)61-47(4,5)6)26-27-43(52)59-38-39-22-18-17-19-23-39/h17-19,22-23,40-41,48,50H,7-16,20-21,24-38H2,1-6H3,(H,49,51)
InChIKeyKHKAMEPQTZONDN-UHFFFAOYSA-N
XLogP7.50
TPSA177.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.17
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate with MolForge

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Related Compounds

1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
CID 142489228
tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate
CID 134383913
5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
CID 59687925
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid
CID 156535342
5-O-benzyl 1-O-tert-butyl (2S)-2-[12-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]dodecanoylamino]pentanedioate;4-(12-methoxy-12-oxododecyl)benzoic acid
CID 162057260
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
dibutyl 2-[[5-[(1-butoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)amino]-4-[[2-[2-[2-[[2-[[5-[[1-[2-[2-[2-[[5-[(5-butoxy-1,5-dioxo-1-phenylmethoxypentan-2-yl)amino]-1-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 171419298
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate (CID 163708801) is 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate?
The InChIKey is KHKAMEPQTZONDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H82N2O12/c1-46(2,3)60-44(53)25-21-16-14-12-10-8-7-9-11-13-15-20-24-41(50)48-29-31-56-33-35-58-37-36-57-34-32-55-30-28-42(51)49-40(45(54)61-47(4,5)6)26-27-43(52)59-38-39-22-18-17-19-23-39/h17-19,22-23,40-41,48,50H,7-16,20-21,24-38H2,1-6H3,(H,49,51).
What are the key properties of 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate?
5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate has a molecular weight of 867.17 g/mol, XLogP of 7.50, 38 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate is sourced from PubChem (CID 163708801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).