[2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate

C71H68N4O20 — CID 177412809

About [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate

[2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate (PubChem CID 177412809) has the molecular formula C71H68N4O20 and a molecular weight of 1297.33 g/mol. Its IUPAC name is [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate
• PubChem CID: 177412809
• Molecular Formula: C71H68N4O20
• Molecular Weight: 1297.33 g/mol
• Exact Mass: 1296.44
• IUPAC Name: [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OCC(COC(=O)c2ccc(OC)cc2)(COC(=O)c2ccc(OC)cc2)NC(=O)Nc2ccc(Cc3ccc(NC(=O)NC(COC(=O)c4ccc(OC)cc4)(COC(=O)c4ccc(OC)cc4)COC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C71H68N4O20/c1-84-56-27-11-48(12-28-56)62(76)90-40-70(41-91-63(77)49-13-29-57(85-2)30-14-49,42-92-64(78)50-15-31-58(86-3)32-16-50)74-68(82)72-54-23-7-46(8-24-54)39-47-9-25-55(26-10-47)73-69(83)75-71(43-93-65(79)51-17-33-59(87-4)34-18-51,44-94-66(80)52-19-35-60(88-5)36-20-52)45-95-67(81)53-21-37-61(89-6)38-22-53/h7-38H,39-45H2,1-6H3,(H2,72,74,82)(H2,73,75,83)
• InChIKey: UZRDABZAOXBOKU-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 295.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.33
LogP ≤ 5	10.19
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 [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate?

The IUPAC name of [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate (CID 177412809) is [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate.

What is the SMILES notation for [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate?

The canonical SMILES for [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(COC(=O)c2ccc(OC)cc2)(COC(=O)c2ccc(OC)cc2)NC(=O)Nc2ccc(Cc3ccc(NC(=O)NC(COC(=O)c4ccc(OC)cc4)(COC(=O)c4ccc(OC)cc4)COC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.

What is the InChIKey of [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate?

The InChIKey is UZRDABZAOXBOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H68N4O20/c1-84-56-27-11-48(12-28-56)62(76)90-40-70(41-91-63(77)49-13-29-57(85-2)30-14-49,42-92-64(78)50-15-31-58(86-3)32-16-50)74-68(82)72-54-23-7-46(8-24-54)39-47-9-25-55(26-10-47)73-69(83)75-71(43-93-65(79)51-17-33-59(87-4)34-18-51,44-94-66(80)52-19-35-60(88-5)36-20-52)45-95-67(81)53-21-37-61(89-6)38-22-53/h7-38H,39-45H2,1-6H3,(H2,72,74,82)(H2,73,75,83).

What are the key properties of [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate?

[2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate has a molecular weight of 1297.33 g/mol, XLogP of 10.19, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate is sourced from PubChem (CID 177412809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).