[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate

C37H48N4O10 — CID 77429753

About [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate

[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate (PubChem CID 77429753) has the molecular formula C37H48N4O10 and a molecular weight of 708.81 g/mol. Its IUPAC name is [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
• PubChem CID: 77429753
• Molecular Formula: C37H48N4O10
• Molecular Weight: 708.81 g/mol
• Exact Mass: 708.34
• IUPAC Name: [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
• SMILES: C=C1CC(COC(C)=O)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)CC4COC(C)=O)cc3OC)cc2N)C1
• InChI: InChI=1S/C37H48N4O10/c1-22-12-26(20-50-24(3)42)40(18-22)36(44)28-14-32(46-5)34(16-30(28)38)48-10-8-7-9-11-49-35-17-31(39)29(15-33(35)47-6)37(45)41-19-23(2)13-27(41)21-51-25(4)43/h14-17,26-27H,1-2,7-13,18-21,38-39H2,3-6H3
• InChIKey: VHNALWXJKZNHQT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 182.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.81
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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 [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The IUPAC name of [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate (CID 77429753) is [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate.

What is the SMILES notation for [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The canonical SMILES for [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate is C=C1CC(COC(C)=O)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)CC4COC(C)=O)cc3OC)cc2N)C1.

What is the InChIKey of [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The InChIKey is VHNALWXJKZNHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O10/c1-22-12-26(20-50-24(3)42)40(18-22)36(44)28-14-32(46-5)34(16-30(28)38)48-10-8-7-9-11-49-35-17-31(39)29(15-33(35)47-6)37(45)41-19-23(2)13-27(41)21-51-25(4)43/h14-17,26-27H,1-2,7-13,18-21,38-39H2,3-6H3.

What are the key properties of [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate has a molecular weight of 708.81 g/mol, XLogP of 4.16, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 77429753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).