1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid

C36H38N4O14 — CID 88899159

About 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid

1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid (PubChem CID 88899159) has the molecular formula C36H38N4O14 and a molecular weight of 750.71 g/mol. Its IUPAC name is 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid
• PubChem CID: 88899159
• Molecular Formula: C36H38N4O14
• Molecular Weight: 750.71 g/mol
• Exact Mass: 750.24
• IUPAC Name: 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid
• SMILES: C/C=C/C1=CN(C(=O)c2cc(OC)c(OCCCOc3cc([N+](=O)[O-])c(C(=O)N4C=C(/C=C/C)C[C@H]4C(=O)OC)cc3OC)cc2[N+](=O)[O-])C(C(=O)O)C1
• InChI: InChI=1S/C36H38N4O14/c1-6-9-21-13-27(35(43)44)37(19-21)33(41)23-15-29(50-3)31(17-25(23)39(46)47)53-11-8-12-54-32-18-26(40(48)49)24(16-30(32)51-4)34(42)38-20-22(10-7-2)14-28(38)36(45)52-5/h6-7,9-10,15-20,27-28H,8,11-14H2,1-5H3,(H,43,44)/b9-6+,10-7+/t27?,28-/m0/s1
• InChIKey: VYNGUAJZLBGPIS-KWVZCIFTSA-N
• XLogP: 4.97
• TPSA: 227.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.71
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid?

The IUPAC name of 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid (CID 88899159) is 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid?

The canonical SMILES for 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid is C/C=C/C1=CN(C(=O)c2cc(OC)c(OCCCOc3cc([N+](=O)[O-])c(C(=O)N4C=C(/C=C/C)C[C@H]4C(=O)OC)cc3OC)cc2[N+](=O)[O-])C(C(=O)O)C1.

What is the InChIKey of 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid?

The InChIKey is VYNGUAJZLBGPIS-KWVZCIFTSA-N. The full InChI is InChI=1S/C36H38N4O14/c1-6-9-21-13-27(35(43)44)37(19-21)33(41)23-15-29(50-3)31(17-25(23)39(46)47)53-11-8-12-54-32-18-26(40(48)49)24(16-30(32)51-4)34(42)38-20-22(10-7-2)14-28(38)36(45)52-5/h6-7,9-10,15-20,27-28H,8,11-14H2,1-5H3,(H,43,44)/b9-6+,10-7+/t27?,28-/m0/s1.

What are the key properties of 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid?

1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid has a molecular weight of 750.71 g/mol, XLogP of 4.97, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 88899159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).