5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate

C37H53NO8 — CID 59687925

IUPAC5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H53NO8/c1-36(2,3)45-34(41)29-20-22-30(23-21-29)43-26-16-11-9-7-8-10-15-19-32(39)38-31(35(42)46-37(4,5)6)24-25-33(40)44-27-28-17-13-12-14-18-28/h12-14,17-18,20-23,31H,7-11,15-16,19,24-27H2,1-6H3,(H,38,39)
InChIKeyNPWNLCXLHHKUIE-UHFFFAOYSA-N
MW639.83 g/mol
LogP7.49
Rot. Bonds19

About 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate

5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate (PubChem CID 59687925) has the molecular formula C37H53NO8 and a molecular weight of 639.83 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
PubChem CID59687925
Molecular FormulaC37H53NO8
Molecular Weight639.83 g/mol
Exact Mass639.38
IUPAC Name5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H53NO8/c1-36(2,3)45-34(41)29-20-22-30(23-21-29)43-26-16-11-9-7-8-10-15-19-32(39)38-31(35(42)46-37(4,5)6)24-25-33(40)44-27-28-17-13-12-14-18-28/h12-14,17-18,20-23,31H,7-11,15-16,19,24-27H2,1-6H3,(H,38,39)
InChIKeyNPWNLCXLHHKUIE-UHFFFAOYSA-N
XLogP7.49
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
(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 2-(methylamino)pentanedioate
CID 18472196
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
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
CID 142489228
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
(4S)-4-[[18-[(2-methylpropan-2-yl)oxy]-8-oxooctadecanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 121334870

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate (CID 59687925) is 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate is CC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate?
The InChIKey is NPWNLCXLHHKUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53NO8/c1-36(2,3)45-34(41)29-20-22-30(23-21-29)43-26-16-11-9-7-8-10-15-19-32(39)38-31(35(42)46-37(4,5)6)24-25-33(40)44-27-28-17-13-12-14-18-28/h12-14,17-18,20-23,31H,7-11,15-16,19,24-27H2,1-6H3,(H,38,39).
What are the key properties of 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate?
5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate has a molecular weight of 639.83 g/mol, XLogP of 7.49, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate is sourced from PubChem (CID 59687925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).