ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C78H138N4O19 — CID 89417894

About ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 89417894) has the molecular formula C78H138N4O19 and a molecular weight of 1435.97 g/mol. Its IUPAC name is ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• PubChem CID: 89417894
• Molecular Formula: C78H138N4O19
• Molecular Weight: 1435.97 g/mol
• Exact Mass: 1435.00
• IUPAC Name: ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• SMILES: CC(C)(C)CC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCC(N)(CCC(=O)NC(CCC(=O)CC(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
• InChI: InChI=1S/C78H138N4O19/c1-66(2,3)52-54(83)28-43-76(45-33-59(88)95-68(7,8)9,46-34-60(89)96-69(10,11)12)80-56(85)30-40-75(79,41-31-57(86)81-77(44-29-55(84)53-67(4,5)6,47-35-61(90)97-70(13,14)15)48-36-62(91)98-71(16,17)18)42-32-58(87)82-78(49-37-63(92)99-72(19,20)21,50-38-64(93)100-73(22,23)24)51-39-65(94)101-74(25,26)27/h28-53,79H2,1-27H3,(H,80,85)(H,81,86)(H,82,87)
• InChIKey: FGWHIYIVDNYSFU-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 331.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.97
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The IUPAC name of ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 89417894) is ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

What is the SMILES notation for ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The canonical SMILES for ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)CC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCC(N)(CCC(=O)NC(CCC(=O)CC(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.

What is the InChIKey of ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The InChIKey is FGWHIYIVDNYSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H138N4O19/c1-66(2,3)52-54(83)28-43-76(45-33-59(88)95-68(7,8)9,46-34-60(89)96-69(10,11)12)80-56(85)30-40-75(79,41-31-57(86)81-77(44-29-55(84)53-67(4,5)6,47-35-61(90)97-70(13,14)15)48-36-62(91)98-71(16,17)18)42-32-58(87)82-78(49-37-63(92)99-72(19,20)21,50-38-64(93)100-73(22,23)24)51-39-65(94)101-74(25,26)27/h28-53,79H2,1-27H3,(H,80,85)(H,81,86)(H,82,87).

What are the key properties of ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1435.97 g/mol, XLogP of 14.01, 41 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 89417894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).