1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate

C40H67N3O13 — CID 149134231

IUPAC1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CCCCCCC(=O)NCCCOCCCCOCCCCC(=O)CCC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C40H67N3O13/c1-39(2,3)54-36(49)18-10-8-7-9-17-32(45)41-25-15-29-53-28-14-13-27-52-26-12-11-16-30(44)19-21-33(46)42-31(38(51)55-40(4,5)6)20-24-37(50)56-43-34(47)22-23-35(43)48/h31H,7-29H2,1-6H3,(H,41,45)(H,42,46)/t31-/m0/s1
InChIKeyRDTFKKOXTATHMT-HKBQPEDESA-N
MW797.98 g/mol
LogP4.72
Rot. Bonds30

About 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate

1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate (PubChem CID 149134231) has the molecular formula C40H67N3O13 and a molecular weight of 797.98 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate
PubChem CID149134231
Molecular FormulaC40H67N3O13
Molecular Weight797.98 g/mol
Exact Mass797.47
IUPAC Name1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CCCCCCC(=O)NCCCOCCCCOCCCCC(=O)CCC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C40H67N3O13/c1-39(2,3)54-36(49)18-10-8-7-9-17-32(45)41-25-15-29-53-28-14-13-27-52-26-12-11-16-30(44)19-21-33(46)42-31(38(51)55-40(4,5)6)20-24-37(50)56-43-34(47)22-23-35(43)48/h31H,7-29H2,1-6H3,(H,41,45)(H,42,46)/t31-/m0/s1
InChIKeyRDTFKKOXTATHMT-HKBQPEDESA-N
XLogP4.72
TPSA210.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.98
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate (CID 149134231) is 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate is CC(C)(C)OC(=O)CCCCCCC(=O)NCCCOCCCCOCCCCC(=O)CCC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate?
The InChIKey is RDTFKKOXTATHMT-HKBQPEDESA-N. The full InChI is InChI=1S/C40H67N3O13/c1-39(2,3)54-36(49)18-10-8-7-9-17-32(45)41-25-15-29-53-28-14-13-27-52-26-12-11-16-30(44)19-21-33(46)42-31(38(51)55-40(4,5)6)20-24-37(50)56-43-34(47)22-23-35(43)48/h31H,7-29H2,1-6H3,(H,41,45)(H,42,46)/t31-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate?
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate has a molecular weight of 797.98 g/mol, XLogP of 4.72, 30 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[8-[4-[3-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]propoxy]butoxy]-4-oxooctanoyl]amino]pentanedioate is sourced from PubChem (CID 149134231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).