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

C77H133N3O23 — CID 58003216

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

ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 58003216) has the molecular formula C77H133N3O23 and a molecular weight of 1468.91 g/mol. Its IUPAC name is ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• PubChem CID: 58003216
• Molecular Formula: C77H133N3O23
• Molecular Weight: 1468.91 g/mol
• Exact Mass: 1467.93
• IUPAC Name: ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-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)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)CCC(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C77H133N3O23/c1-65(2,3)95-56(84)31-40-74(41-32-57(85)96-66(4,5)6,42-33-58(86)97-67(7,8)9)52-53(81)28-49-77(80(93)94,50-29-54(82)78-75(43-34-59(87)98-68(10,11)12,44-35-60(88)99-69(13,14)15)45-36-61(89)100-70(16,17)18)51-30-55(83)79-76(46-37-62(90)101-71(19,20)21,47-38-63(91)102-72(22,23)24)48-39-64(92)103-73(25,26)27/h28-52H2,1-27H3,(H,78,82)(H,79,83)
• InChIKey: KMQHROYXBZGFOQ-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 355.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.91
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The IUPAC name of ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 58003216) is ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

What is the SMILES notation for ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The canonical SMILES for ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-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)CCC(=O)OC(C)(C)C)[N+](=O)[O-].

What is the InChIKey of ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The InChIKey is KMQHROYXBZGFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H133N3O23/c1-65(2,3)95-56(84)31-40-74(41-32-57(85)96-66(4,5)6,42-33-58(86)97-67(7,8)9)52-53(81)28-49-77(80(93)94,50-29-54(82)78-75(43-34-59(87)98-68(10,11)12,44-35-60(88)99-69(13,14)15)45-36-61(89)100-70(16,17)18)51-30-55(83)79-76(46-37-62(90)101-71(19,20)21,47-38-63(91)102-72(22,23)24)48-39-64(92)103-73(25,26)27/h28-52H2,1-27H3,(H,78,82)(H,79,83).

What are the key properties of ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1468.91 g/mol, XLogP of 14.10, 41 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 58003216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).