[5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone

C31H40N4O8 — CID 87918923

About [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone

[5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 87918923) has the molecular formula C31H40N4O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
• PubChem CID: 87918923
• Molecular Formula: C31H40N4O8
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.28
• IUPAC Name: [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
• SMILES: C=C1C[C@@H](CO)N(C(=O)c2cc(N)c(CCCOOc3cc(OC)c(C(=O)N4CC(=C)C[C@H]4CO)cc3N)cc2OC)C1
• InChI: InChI=1S/C31H40N4O8/c1-18-8-21(16-36)34(14-18)30(38)23-11-25(32)20(10-27(23)40-3)6-5-7-42-43-29-13-28(41-4)24(12-26(29)33)31(39)35-15-19(2)9-22(35)17-37/h10-13,21-22,36-37H,1-2,5-9,14-17,32-33H2,3-4H3/t21-,22-/m0/s1
• InChIKey: RWZSOSQQOLIMGD-VXKWHMMOSA-N
• XLogP: 2.34
• TPSA: 170.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone?

The IUPAC name of [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone (CID 87918923) is [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone?

The canonical SMILES for [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1C[C@@H](CO)N(C(=O)c2cc(N)c(CCCOOc3cc(OC)c(C(=O)N4CC(=C)C[C@H]4CO)cc3N)cc2OC)C1.

What is the InChIKey of [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone?

The InChIKey is RWZSOSQQOLIMGD-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H40N4O8/c1-18-8-21(16-36)34(14-18)30(38)23-11-25(32)20(10-27(23)40-3)6-5-7-42-43-29-13-28(41-4)24(12-26(29)33)31(39)35-15-19(2)9-22(35)17-37/h10-13,21-22,36-37H,1-2,5-9,14-17,32-33H2,3-4H3/t21-,22-/m0/s1.

What are the key properties of [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone?

[5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 596.68 g/mol, XLogP of 2.34, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 87918923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).