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

C63H72N6O9 — CID 90969405

IUPACN-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide
SMILESCCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CC)CN(C(C)=O)c4cc(O)n(-c5c(CC)cc(Cc6cc(CC)c(N7C(=O)C=CC7=O)c(CC)c6)cc5CC)c4O)c3O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O
InChIInChI=1S/C63H72N6O9/c1-11-42-26-38(27-43(12-2)58(42)66-52(71)20-21-53(66)72)24-40-30-46(15-5)60(47(16-6)31-40)68-56(75)34-50(62(68)77)64(19-9)36-65(37(10)70)51-35-57(76)69(63(51)78)61-48(17-7)32-41(33-49(61)18-8)25-39-28-44(13-3)59(45(14-4)29-39)67-54(73)22-23-55(67)74/h20-23,26-35,75-78H,11-19,24-25,36H2,1-10H3
InChIKeyPPVUBFNUSXQATP-UHFFFAOYSA-N
MW1057.30 g/mol
LogP10.47
Rot. Bonds21

About N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide

N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide (PubChem CID 90969405) has the molecular formula C63H72N6O9 and a molecular weight of 1057.30 g/mol. Its IUPAC name is N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide
PubChem CID90969405
Molecular FormulaC63H72N6O9
Molecular Weight1057.30 g/mol
Exact Mass1056.54
IUPAC NameN-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide
SMILESCCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CC)CN(C(C)=O)c4cc(O)n(-c5c(CC)cc(Cc6cc(CC)c(N7C(=O)C=CC7=O)c(CC)c6)cc5CC)c4O)c3O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O
InChIInChI=1S/C63H72N6O9/c1-11-42-26-38(27-43(12-2)58(42)66-52(71)20-21-53(66)72)24-40-30-46(15-5)60(47(16-6)31-40)68-56(75)34-50(62(68)77)64(19-9)36-65(37(10)70)51-35-57(76)69(63(51)78)61-48(17-7)32-41(33-49(61)18-8)25-39-28-44(13-3)59(45(14-4)29-39)67-54(73)22-23-55(67)74/h20-23,26-35,75-78H,11-19,24-25,36H2,1-10H3
InChIKeyPPVUBFNUSXQATP-UHFFFAOYSA-N
XLogP10.47
TPSA189.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.30
LogP ≤ 510.47
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-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide?
The IUPAC name of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide (CID 90969405) is N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide.
What is the SMILES notation for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide?
The canonical SMILES for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide is CCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CC)CN(C(C)=O)c4cc(O)n(-c5c(CC)cc(Cc6cc(CC)c(N7C(=O)C=CC7=O)c(CC)c6)cc5CC)c4O)c3O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O.
What is the InChIKey of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide?
The InChIKey is PPVUBFNUSXQATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H72N6O9/c1-11-42-26-38(27-43(12-2)58(42)66-52(71)20-21-53(66)72)24-40-30-46(15-5)60(47(16-6)31-40)68-56(75)34-50(62(68)77)64(19-9)36-65(37(10)70)51-35-57(76)69(63(51)78)61-48(17-7)32-41(33-49(61)18-8)25-39-28-44(13-3)59(45(14-4)29-39)67-54(73)22-23-55(67)74/h20-23,26-35,75-78H,11-19,24-25,36H2,1-10H3.
What are the key properties of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide?
N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide has a molecular weight of 1057.30 g/mol, XLogP of 10.47, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-[[[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]-ethylamino]methyl]acetamide is sourced from PubChem (CID 90969405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).