3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid

C46H58N4O14 — CID 155093761

About 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid

3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid (PubChem CID 155093761) has the molecular formula C46H58N4O14 and a molecular weight of 890.98 g/mol. Its IUPAC name is 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid
• PubChem CID: 155093761
• Molecular Formula: C46H58N4O14
• Molecular Weight: 890.98 g/mol
• Exact Mass: 890.39
• IUPAC Name: 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(Cc1cccc(C(=O)O)c1)C(=O)OCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C46H58N4O14/c1-43(2,3)61-35(51)25-34(38(55)62-44(4,5)6)50(26-29-14-13-15-31(24-29)36(52)53)42(58)59-27-28-16-22-33(23-17-28)60-37(54)30-18-20-32(21-19-30)47-39(48-40(56)63-45(7,8)9)49-41(57)64-46(10,11)12/h13-24,34H,25-27H2,1-12H3,(H,52,53)(H2,47,48,49,56,57)
• InChIKey: OVVSMLDFBFFEIU-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 234.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.98
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid (CID 155093761) is 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid is CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(Cc1cccc(C(=O)O)c1)C(=O)OCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid?

The InChIKey is OVVSMLDFBFFEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O14/c1-43(2,3)61-35(51)25-34(38(55)62-44(4,5)6)50(26-29-14-13-15-31(24-29)36(52)53)42(58)59-27-28-16-22-33(23-17-28)60-37(54)30-18-20-32(21-19-30)47-39(48-40(56)63-45(7,8)9)49-41(57)64-46(10,11)12/h13-24,34H,25-27H2,1-12H3,(H,52,53)(H2,47,48,49,56,57).

What are the key properties of 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid?

3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid has a molecular weight of 890.98 g/mol, XLogP of 8.22, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 155093761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).