N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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

C55H54N6O10 — CID 91161083

IUPACN-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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
SMILESCCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CN(C(C)=O)c4cc(O)n(-c5ccc(Cc6ccc(N7C(=O)C=CC7=O)cc6)cc5)c4O)C(C)=O)c3O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O
InChIInChI=1S/C55H54N6O10/c1-7-38-25-36(26-39(8-2)52(38)60-48(66)21-22-49(60)67)24-37-27-40(9-3)53(41(10-4)28-37)61-51(69)30-45(55(61)71)57(33(6)63)31-56(32(5)62)44-29-50(68)59(54(44)70)43-17-13-35(14-18-43)23-34-11-15-42(16-12-34)58-46(64)19-20-47(58)65/h11-22,25-30,68-71H,7-10,23-24,31H2,1-6H3
InChIKeyDVLOEKYLWXOLDP-UHFFFAOYSA-N
MW959.07 g/mol
LogP7.74
Rot. Bonds16

About N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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 91161083) has the molecular formula C55H54N6O10 and a molecular weight of 959.07 g/mol. Its IUPAC name is N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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 CID91161083
Molecular FormulaC55H54N6O10
Molecular Weight959.07 g/mol
Exact Mass958.39
IUPAC NameN-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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
SMILESCCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CN(C(C)=O)c4cc(O)n(-c5ccc(Cc6ccc(N7C(=O)C=CC7=O)cc6)cc5)c4O)C(C)=O)c3O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O
InChIInChI=1S/C55H54N6O10/c1-7-38-25-36(26-39(8-2)52(38)60-48(66)21-22-49(60)67)24-37-27-40(9-3)53(41(10-4)28-37)61-51(69)30-45(55(61)71)57(33(6)63)31-56(32(5)62)44-29-50(68)59(54(44)70)43-17-13-35(14-18-43)23-34-11-15-42(16-12-34)58-46(64)19-20-47(58)65/h11-22,25-30,68-71H,7-10,23-24,31H2,1-6H3
InChIKeyDVLOEKYLWXOLDP-UHFFFAOYSA-N
XLogP7.74
TPSA206.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.07
LogP ≤ 57.74
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'}

Analyze N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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 91161083) is N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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 CCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CN(C(C)=O)c4cc(O)n(-c5ccc(Cc6ccc(N7C(=O)C=CC7=O)cc6)cc5)c4O)C(C)=O)c3O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O.
What is the InChIKey of N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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 DVLOEKYLWXOLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N6O10/c1-7-38-25-36(26-39(8-2)52(38)60-48(66)21-22-49(60)67)24-37-27-40(9-3)53(41(10-4)28-37)61-51(69)30-45(55(61)71)57(33(6)63)31-56(32(5)62)44-29-50(68)59(54(44)70)43-17-13-35(14-18-43)23-34-11-15-42(16-12-34)58-46(64)19-20-47(58)65/h11-22,25-30,68-71H,7-10,23-24,31H2,1-6H3.
What are the key properties of N-[[acetyl-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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 959.07 g/mol, XLogP of 7.74, 16 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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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 91161083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).