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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide

C63H70N6O10 — CID 91479804

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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide
SMILESCCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CN(C(C)=O)c4cc(O)n(-c5c(CC)cc(Cc6cc(CC)c(N7C(=O)C=CC7=O)c(CC)c6)cc5CC)c4O)C(C)=O)c3O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O
InChIInChI=1S/C63H70N6O10/c1-11-42-25-38(26-43(12-2)58(42)66-52(72)19-20-53(66)73)23-40-29-46(15-5)60(47(16-6)30-40)68-56(76)33-50(62(68)78)64(36(9)70)35-65(37(10)71)51-34-57(77)69(63(51)79)61-48(17-7)31-41(32-49(61)18-8)24-39-27-44(13-3)59(45(14-4)28-39)67-54(74)21-22-55(67)75/h19-22,25-34,76-79H,11-18,23-24,35H2,1-10H3
InChIKeyOMGFYZAVVUFWOS-UHFFFAOYSA-N
MW1071.28 g/mol
LogP9.99
Rot. Bonds20

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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide (PubChem CID 91479804) has the molecular formula C63H70N6O10 and a molecular weight of 1071.28 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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide
PubChem CID91479804
Molecular FormulaC63H70N6O10
Molecular Weight1071.28 g/mol
Exact Mass1070.52
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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide
SMILESCCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CN(C(C)=O)c4cc(O)n(-c5c(CC)cc(Cc6cc(CC)c(N7C(=O)C=CC7=O)c(CC)c6)cc5CC)c4O)C(C)=O)c3O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O
InChIInChI=1S/C63H70N6O10/c1-11-42-25-38(26-43(12-2)58(42)66-52(72)19-20-53(66)73)23-40-29-46(15-5)60(47(16-6)30-40)68-56(76)33-50(62(68)78)64(36(9)70)35-65(37(10)71)51-34-57(77)69(63(51)79)61-48(17-7)31-41(32-49(61)18-8)24-39-27-44(13-3)59(45(14-4)28-39)67-54(74)21-22-55(67)75/h19-22,25-34,76-79H,11-18,23-24,35H2,1-10H3
InChIKeyOMGFYZAVVUFWOS-UHFFFAOYSA-N
XLogP9.99
TPSA206.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.28
LogP ≤ 59.99
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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]amino]methyl]-N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide (CID 91479804) 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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide is CCc1cc(Cc2cc(CC)c(-n3c(O)cc(N(CN(C(C)=O)c4cc(O)n(-c5c(CC)cc(Cc6cc(CC)c(N7C(=O)C=CC7=O)c(CC)c6)cc5CC)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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The InChIKey is OMGFYZAVVUFWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70N6O10/c1-11-42-25-38(26-43(12-2)58(42)66-52(72)19-20-53(66)73)23-40-29-46(15-5)60(47(16-6)30-40)68-56(76)33-50(62(68)78)64(36(9)70)35-65(37(10)71)51-34-57(77)69(63(51)79)61-48(17-7)31-41(32-49(61)18-8)24-39-27-44(13-3)59(45(14-4)28-39)67-54(74)21-22-55(67)75/h19-22,25-34,76-79H,11-18,23-24,35H2,1-10H3.
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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide has a molecular weight of 1071.28 g/mol, XLogP of 9.99, 20 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)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-2,5-dihydroxypyrrol-3-yl]acetamide is sourced from PubChem (CID 91479804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).