methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate

C35H46N4O13 — CID 144894216

About methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate

methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate (PubChem CID 144894216) has the molecular formula C35H46N4O13 and a molecular weight of 730.77 g/mol. Its IUPAC name is methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 144894216
• Molecular Formula: C35H46N4O13
• Molecular Weight: 730.77 g/mol
• Exact Mass: 730.31
• IUPAC Name: methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CCCN1C(=O)c1cc(OC)c(OCC(C)(C)CC(C)(C)COc2cc([N+](=O)[O-])c(C(=O)N3CCC(O)C3)cc2OC)cc1[N+](=O)[O-]
• InChI: InChI=1S/C35H46N4O13/c1-34(2,19-51-29-15-25(38(44)45)22(13-27(29)48-5)31(41)36-12-10-21(40)17-36)18-35(3,4)20-52-30-16-26(39(46)47)23(14-28(30)49-6)32(42)37-11-8-9-24(37)33(43)50-7/h13-16,21,24,40H,8-12,17-20H2,1-7H3
• InChIKey: JWTKFCIYMKSJFC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 210.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.77
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate (CID 144894216) is methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc(OC)c(OCC(C)(C)CC(C)(C)COc2cc([N+](=O)[O-])c(C(=O)N3CCC(O)C3)cc2OC)cc1[N+](=O)[O-].

What is the InChIKey of methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate?

The InChIKey is JWTKFCIYMKSJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O13/c1-34(2,19-51-29-15-25(38(44)45)22(13-27(29)48-5)31(41)36-12-10-21(40)17-36)18-35(3,4)20-52-30-16-26(39(46)47)23(14-28(30)49-6)32(42)37-11-8-9-24(37)33(43)50-7/h13-16,21,24,40H,8-12,17-20H2,1-7H3.

What are the key properties of methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate?

methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 730.77 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 144894216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).