ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C55H94N2O18 — CID 11535398

IUPACditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCOC(=O)CC(=O)OCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C55H94N2O18/c1-48(2,3)70-40(60)23-29-54(30-24-41(61)71-49(4,5)6,31-25-42(62)72-50(7,8)9)56-38(58)21-19-35-68-46(66)37-47(67)69-36-20-22-39(59)57-55(32-26-43(63)73-51(10,11)12,33-27-44(64)74-52(13,14)15)34-28-45(65)75-53(16,17)18/h19-37H2,1-18H3,(H,56,58)(H,57,59)
InChIKeyPYZYNVGFZDVDHM-UHFFFAOYSA-N
MW1071.35 g/mol
LogP8.46
Rot. Bonds30

About ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 11535398) has the molecular formula C55H94N2O18 and a molecular weight of 1071.35 g/mol. Its IUPAC name is ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID11535398
Molecular FormulaC55H94N2O18
Molecular Weight1071.35 g/mol
Exact Mass1070.65
IUPAC Nameditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCOC(=O)CC(=O)OCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C55H94N2O18/c1-48(2,3)70-40(60)23-29-54(30-24-41(61)71-49(4,5)6,31-25-42(62)72-50(7,8)9)56-38(58)21-19-35-68-46(66)37-47(67)69-36-20-22-39(59)57-55(32-26-43(63)73-51(10,11)12,33-27-44(64)74-52(13,14)15)34-28-45(65)75-53(16,17)18/h19-37H2,1-18H3,(H,56,58)(H,57,59)
InChIKeyPYZYNVGFZDVDHM-UHFFFAOYSA-N
XLogP8.46
TPSA268.60 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.35
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 11535398) is ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCOC(=O)CC(=O)OCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is PYZYNVGFZDVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H94N2O18/c1-48(2,3)70-40(60)23-29-54(30-24-41(61)71-49(4,5)6,31-25-42(62)72-50(7,8)9)56-38(58)21-19-35-68-46(66)37-47(67)69-36-20-22-39(59)57-55(32-26-43(63)73-51(10,11)12,33-27-44(64)74-52(13,14)15)34-28-45(65)75-53(16,17)18/h19-37H2,1-18H3,(H,56,58)(H,57,59).
What are the key properties of ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1071.35 g/mol, XLogP of 8.46, 30 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[4-[3-[4-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutoxy]-3-oxopropanoyl]oxybutanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 11535398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).