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

C47H38N6O10 — CID 91381883

IUPACN-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide
SMILESCC(=O)N(CN(C(C)=O)c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O)c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O
InChIInChI=1S/C47H38N6O10/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/h3-22,25-26,60-63H,23-24,27H2,1-2H3
InChIKeyIFWLQWGIUSNSNR-UHFFFAOYSA-N
MW846.85 g/mol
LogP5.49
Rot. Bonds12

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

N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide (PubChem CID 91381883) has the molecular formula C47H38N6O10 and a molecular weight of 846.85 g/mol. Its IUPAC name is N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide.

Molecular Properties

Compound NameN-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide
PubChem CID91381883
Molecular FormulaC47H38N6O10
Molecular Weight846.85 g/mol
Exact Mass846.26
IUPAC NameN-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide
SMILESCC(=O)N(CN(C(C)=O)c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O)c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O
InChIInChI=1S/C47H38N6O10/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/h3-22,25-26,60-63H,23-24,27H2,1-2H3
InChIKeyIFWLQWGIUSNSNR-UHFFFAOYSA-N
XLogP5.49
TPSA206.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.85
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The IUPAC name of N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide (CID 91381883) is N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide.
What is the SMILES notation for N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The canonical SMILES for N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide is CC(=O)N(CN(C(C)=O)c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O)c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O.
What is the InChIKey of N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The InChIKey is IFWLQWGIUSNSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N6O10/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/h3-22,25-26,60-63H,23-24,27H2,1-2H3.
What are the key properties of N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide has a molecular weight of 846.85 g/mol, XLogP of 5.49, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]acetamide is sourced from PubChem (CID 91381883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).