ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C82H142N6O22 — CID 59801487

IUPACditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-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)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-]
InChIInChI=1S/C82H142N6O22/c1-70(2,3)102-61(93)35-43-79(44-36-62(94)103-71(4,5)6,45-37-63(95)104-72(7,8)9)55-57(89)32-46-80(85-58(90)31-29-28-30-54-84-88-83,48-34-60(92)87-82(56-69(101)110-78(25,26)27,52-41-67(99)108-76(19,20)21)53-42-68(100)109-77(22,23)24)47-33-59(91)86-81(49-38-64(96)105-73(10,11)12,50-39-65(97)106-74(13,14)15)51-40-66(98)107-75(16,17)18/h28-56H2,1-27H3,(H,85,90)(H,86,91)(H,87,92)
InChIKeySGKURBIYFZHYHL-UHFFFAOYSA-N
MW1564.06 g/mol
LogP15.42
Rot. Bonds46

About ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 59801487) has the molecular formula C82H142N6O22 and a molecular weight of 1564.06 g/mol. Its IUPAC name is ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID59801487
Molecular FormulaC82H142N6O22
Molecular Weight1564.06 g/mol
Exact Mass1563.02
IUPAC Nameditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-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)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-]
InChIInChI=1S/C82H142N6O22/c1-70(2,3)102-61(93)35-43-79(44-36-62(94)103-71(4,5)6,45-37-63(95)104-72(7,8)9)55-57(89)32-46-80(85-58(90)31-29-28-30-54-84-88-83,48-34-60(92)87-82(56-69(101)110-78(25,26)27,52-41-67(99)108-76(19,20)21)53-42-68(100)109-77(22,23)24)47-33-59(91)86-81(49-38-64(96)105-73(10,11)12,50-39-65(97)106-74(13,14)15)51-40-66(98)107-75(16,17)18/h28-56H2,1-27H3,(H,85,90)(H,86,91)(H,87,92)
InChIKeySGKURBIYFZHYHL-UHFFFAOYSA-N
XLogP15.42
TPSA389.83 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.06
LogP ≤ 515.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-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-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 59801487) is ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-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)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].
What is the InChIKey of ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is SGKURBIYFZHYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H142N6O22/c1-70(2,3)102-61(93)35-43-79(44-36-62(94)103-71(4,5)6,45-37-63(95)104-72(7,8)9)55-57(89)32-46-80(85-58(90)31-29-28-30-54-84-88-83,48-34-60(92)87-82(56-69(101)110-78(25,26)27,52-41-67(99)108-76(19,20)21)53-42-68(100)109-77(22,23)24)47-33-59(91)86-81(49-38-64(96)105-73(10,11)12,50-39-65(97)106-74(13,14)15)51-40-66(98)107-75(16,17)18/h28-56H2,1-27H3,(H,85,90)(H,86,91)(H,87,92).
What are the key properties of ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1564.06 g/mol, XLogP of 15.42, 46 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[5-(6-azidohexanoylamino)-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 59801487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).