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

C76H131N3O23 — CID 59801496

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

ditert-butyl 4-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 59801496) has the molecular formula C76H131N3O23 and a molecular weight of 1454.88 g/mol. Its IUPAC name is ditert-butyl 4-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• PubChem CID: 59801496
• Molecular Formula: C76H131N3O23
• Molecular Weight: 1454.88 g/mol
• Exact Mass: 1453.92
• IUPAC Name: ditert-butyl 4-[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]-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)CC(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C76H131N3O23/c1-64(2,3)94-55(83)31-39-73(40-32-56(84)95-65(4,5)6,41-33-57(85)96-66(7,8)9)50-52(80)28-47-76(79(92)93,49-30-54(82)78-75(51-63(91)102-72(25,26)27,45-37-61(89)100-70(19,20)21)46-38-62(90)101-71(22,23)24)48-29-53(81)77-74(42-34-58(86)97-67(10,11)12,43-35-59(87)98-68(13,14)15)44-36-60(88)99-69(16,17)18/h28-51H2,1-27H3,(H,77,81)(H,78,82)
• InChIKey: OUKLPGNUPRGOOK-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 355.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.88
LogP ≤ 5	13.71
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-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The IUPAC name of ditert-butyl 4-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 59801496) is ditert-butyl 4-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

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

The canonical SMILES for ditert-butyl 4-[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]-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)CC(=O)OC(C)(C)C)[N+](=O)[O-].

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

The InChIKey is OUKLPGNUPRGOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H131N3O23/c1-64(2,3)94-55(83)31-39-73(40-32-56(84)95-65(4,5)6,41-33-57(85)96-66(7,8)9)50-52(80)28-47-76(79(92)93,49-30-54(82)78-75(51-63(91)102-72(25,26)27,45-37-61(89)100-70(19,20)21)46-38-62(90)101-71(22,23)24)48-29-53(81)77-74(42-34-58(86)97-67(10,11)12,43-35-59(87)98-68(13,14)15)44-36-60(88)99-69(16,17)18/h28-51H2,1-27H3,(H,77,81)(H,78,82).

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

ditert-butyl 4-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1454.88 g/mol, XLogP of 13.71, 40 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[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]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 59801496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).