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

C77H132N4O22 — CID 11228716

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

ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 11228716) has the molecular formula C77H132N4O22 and a molecular weight of 1465.91 g/mol. Its IUPAC name is ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• PubChem CID: 11228716
• Molecular Formula: C77H132N4O22
• Molecular Weight: 1465.91 g/mol
• Exact Mass: 1464.93
• IUPAC Name: ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• SMILES: CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=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)CCC(=O)OC(C)(C)C)N=C=O
• InChI: InChI=1S/C77H132N4O22/c1-65(2,3)95-56(86)31-43-75(44-32-57(87)96-66(4,5)6,45-33-58(88)97-67(7,8)9)79-53(83)28-40-74(78-52-82,41-29-54(84)80-76(46-34-59(89)98-68(10,11)12,47-35-60(90)99-69(13,14)15)48-36-61(91)100-70(16,17)18)42-30-55(85)81-77(49-37-62(92)101-71(19,20)21,50-38-63(93)102-72(22,23)24)51-39-64(94)103-73(25,26)27/h28-51H2,1-27H3,(H,79,83)(H,80,84)(H,81,85)
• InChIKey: JEFVVRPRXAULLL-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 353.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.91
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The IUPAC name of ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 11228716) is ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

What is the SMILES notation for ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The canonical SMILES for ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-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)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)CCC(=O)OC(C)(C)C)N=C=O.

What is the InChIKey of ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The InChIKey is JEFVVRPRXAULLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H132N4O22/c1-65(2,3)95-56(86)31-43-75(44-32-57(87)96-66(4,5)6,45-33-58(88)97-67(7,8)9)79-53(83)28-40-74(78-52-82,41-29-54(84)80-76(46-34-59(89)98-68(10,11)12,47-35-60(90)99-69(13,14)15)48-36-61(91)100-70(16,17)18)42-30-55(85)81-77(49-37-62(92)101-71(19,20)21,50-38-63(93)102-72(22,23)24)51-39-64(94)103-73(25,26)27/h28-51H2,1-27H3,(H,79,83)(H,80,84)(H,81,85).

What are the key properties of ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1465.91 g/mol, XLogP of 13.06, 40 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-isocyanato-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 11228716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).