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

C59H87NO11 — CID 162057260

IUPAC5-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
SMILESCC(C)(C)OC(=O)c1ccc(CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1.COC(=O)CCCCCCCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C39H57NO7.C20H30O4/c1-38(2,3)46-36(43)32-25-23-30(24-26-32)19-15-12-10-8-7-9-11-13-18-22-34(41)40-33(37(44)47-39(4,5)6)27-28-35(42)45-29-31-20-16-14-17-21-31;1-24-19(21)12-10-8-6-4-2-3-5-7-9-11-17-13-15-18(16-14-17)20(22)23/h14,16-17,20-21,23-26,33H,7-13,15,18-19,22,27-29H2,1-6H3,(H,40,41);13-16H,2-12H2,1H3,(H,22,23)/t33-;/m0./s1
InChIKeyYZIRLIUOXWXJAD-WAQYZQTGSA-N
MW986.34 g/mol
LogP13.44
Rot. Bonds33

About 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

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 (PubChem CID 162057260) has the molecular formula C59H87NO11 and a molecular weight of 986.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID162057260
Molecular FormulaC59H87NO11
Molecular Weight986.34 g/mol
Exact Mass985.63
IUPAC Name5-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
SMILESCC(C)(C)OC(=O)c1ccc(CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1.COC(=O)CCCCCCCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C39H57NO7.C20H30O4/c1-38(2,3)46-36(43)32-25-23-30(24-26-32)19-15-12-10-8-7-9-11-13-18-22-34(41)40-33(37(44)47-39(4,5)6)27-28-35(42)45-29-31-20-16-14-17-21-31;1-24-19(21)12-10-8-6-4-2-3-5-7-9-11-17-13-15-18(16-14-17)20(22)23/h14,16-17,20-21,23-26,33H,7-13,15,18-19,22,27-29H2,1-6H3,(H,40,41);13-16H,2-12H2,1H3,(H,22,23)/t33-;/m0./s1
InChIKeyYZIRLIUOXWXJAD-WAQYZQTGSA-N
XLogP13.44
TPSA171.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.34
LogP ≤ 513.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
CID 59687925
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
(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
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
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
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136
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
benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
CID 142489228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)c1ccc(CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1.COC(=O)CCCCCCCCCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is YZIRLIUOXWXJAD-WAQYZQTGSA-N. The full InChI is InChI=1S/C39H57NO7.C20H30O4/c1-38(2,3)46-36(43)32-25-23-30(24-26-32)19-15-12-10-8-7-9-11-13-18-22-34(41)40-33(37(44)47-39(4,5)6)27-28-35(42)45-29-31-20-16-14-17-21-31;1-24-19(21)12-10-8-6-4-2-3-5-7-9-11-17-13-15-18(16-14-17)20(22)23/h14,16-17,20-21,23-26,33H,7-13,15,18-19,22,27-29H2,1-6H3,(H,40,41);13-16H,2-12H2,1H3,(H,22,23)/t33-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 986.34 g/mol, XLogP of 13.44, 33 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162057260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).