3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid

C40H52N4O12 — CID 146459148

About 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid

3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid (PubChem CID 146459148) has the molecular formula C40H52N4O12 and a molecular weight of 780.87 g/mol. Its IUPAC name is 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid
• PubChem CID: 146459148
• Molecular Formula: C40H52N4O12
• Molecular Weight: 780.87 g/mol
• Exact Mass: 780.36
• IUPAC Name: 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid
• SMILES: C=C1CC(CCC(=O)O)N(C(=O)c2cc(OC)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)CC4COC(C)=O)cc3OC)cc2N)C1
• InChI: InChI=1S/C40H52N4O12/c1-23-14-26(10-11-36(46)47)43(20-23)37(48)28-16-32(51-7)34(18-30(28)41)53-12-9-13-54-35-19-31(42-39(50)56-40(4,5)6)29(17-33(35)52-8)38(49)44-21-24(2)15-27(44)22-55-25(3)45/h16-19,26-27H,1-2,9-15,20-22,41H2,3-8H3,(H,42,50)(H,46,47)
• InChIKey: AHCAGKRGOSGBED-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 205.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.87
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid (CID 146459148) is 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid is C=C1CC(CCC(=O)O)N(C(=O)c2cc(OC)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)CC4COC(C)=O)cc3OC)cc2N)C1.

What is the InChIKey of 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid?

The InChIKey is AHCAGKRGOSGBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O12/c1-23-14-26(10-11-36(46)47)43(20-23)37(48)28-16-32(51-7)34(18-30(28)41)53-12-9-13-54-35-19-31(42-39(50)56-40(4,5)6)29(17-33(35)52-8)38(49)44-21-24(2)15-27(44)22-55-25(3)45/h16-19,26-27H,1-2,9-15,20-22,41H2,3-8H3,(H,42,50)(H,46,47).

What are the key properties of 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid?

3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid has a molecular weight of 780.87 g/mol, XLogP of 5.45, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 146459148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).