ditert-butyl 4-[5-amino-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

C76H133N3O21 — CID 89242269

About ditert-butyl 4-[5-amino-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-amino-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 89242269) has the molecular formula C76H133N3O21 and a molecular weight of 1424.90 g/mol. Its IUPAC name is ditert-butyl 4-[5-amino-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 Name: ditert-butyl 4-[5-amino-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: 89242269
• Molecular Formula: C76H133N3O21
• Molecular Weight: 1424.90 g/mol
• Exact Mass: 1423.94
• IUPAC Name: ditert-butyl 4-[5-amino-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
• SMILES: CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(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
• InChI: InChI=1S/C76H133N3O21/c1-64(2,3)92-55(83)31-39-73(40-32-56(84)93-65(4,5)6,41-33-57(85)94-66(7,8)9)50-52(80)28-42-74(77,44-30-54(82)79-76(51-63(91)100-72(25,26)27,48-37-61(89)98-70(19,20)21)49-38-62(90)99-71(22,23)24)43-29-53(81)78-75(45-34-58(86)95-67(10,11)12,46-35-59(87)96-68(13,14)15)47-36-60(88)97-69(16,17)18/h28-51,77H2,1-27H3,(H,78,81)(H,79,82)
• InChIKey: FKPHHTRMVDITCR-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 337.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.90
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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-[5-amino-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-amino-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 89242269) is ditert-butyl 4-[5-amino-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-amino-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-amino-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(N)(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.

What is the InChIKey of ditert-butyl 4-[5-amino-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 FKPHHTRMVDITCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H133N3O21/c1-64(2,3)92-55(83)31-39-73(40-32-56(84)93-65(4,5)6,41-33-57(85)94-66(7,8)9)50-52(80)28-42-74(77,44-30-54(82)79-76(51-63(91)100-72(25,26)27,48-37-61(89)98-70(19,20)21)49-38-62(90)99-71(22,23)24)43-29-53(81)78-75(45-34-58(86)95-67(10,11)12,46-35-59(87)96-68(13,14)15)47-36-60(88)97-69(16,17)18/h28-51,77H2,1-27H3,(H,78,81)(H,79,82).

What are the key properties of ditert-butyl 4-[5-amino-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-amino-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 1424.90 g/mol, XLogP of 13.39, 39 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[5-amino-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 89242269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).