N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide

C47H40N6O10 — CID 90956502

About N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide

N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide (PubChem CID 90956502) has the molecular formula C47H40N6O10 and a molecular weight of 848.87 g/mol. Its IUPAC name is N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide
• PubChem CID: 90956502
• Molecular Formula: C47H40N6O10
• Molecular Weight: 848.87 g/mol
• Exact Mass: 848.28
• IUPAC Name: N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide
• SMILES: CC(=O)N(CN(c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O)C(C)O)c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O
• InChI: InChI=1S/C47H40N6O10/c1-28(54)48(38-25-44(60)52(46(38)62)36-15-7-32(8-16-36)23-30-3-11-34(12-4-30)50-40(56)19-20-41(50)57)27-49(29(2)55)39-26-45(61)53(47(39)63)37-17-9-33(10-18-37)24-31-5-13-35(14-6-31)51-42(58)21-22-43(51)59/h3-22,25-26,28,54,60-63H,23-24,27H2,1-2H3
• InChIKey: JSHNPKKLSMFRHH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 209.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.87
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide?

The IUPAC name of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide (CID 90956502) is N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide.

What is the SMILES notation for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide?

The canonical SMILES for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide is CC(=O)N(CN(c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O)C(C)O)c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O.

What is the InChIKey of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide?

The InChIKey is JSHNPKKLSMFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N6O10/c1-28(54)48(38-25-44(60)52(46(38)62)36-15-7-32(8-16-36)23-30-3-11-34(12-4-30)50-40(56)19-20-41(50)57)27-49(29(2)55)39-26-45(61)53(47(39)63)37-17-9-33(10-18-37)24-31-5-13-35(14-6-31)51-42(58)21-22-43(51)59/h3-22,25-26,28,54,60-63H,23-24,27H2,1-2H3.

What are the key properties of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide?

N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide has a molecular weight of 848.87 g/mol, XLogP of 5.29, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]-(1-hydroxyethyl)amino]methyl]acetamide is sourced from PubChem (CID 90956502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).