N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide

C33H39N3O5 — CID 91195249

IUPACN-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc(O)n(-c2c(C)cc(Cc3cc(C)c(N4C(=O)C=CC4=O)c(C(C)C)c3)cc2C(C)C)c1O
InChIInChI=1S/C33H39N3O5/c1-9-27(37)34(8)26-17-30(40)36(33(26)41)32-21(7)13-23(16-25(32)19(4)5)14-22-12-20(6)31(24(15-22)18(2)3)35-28(38)10-11-29(35)39/h10-13,15-19,40-41H,9,14H2,1-8H3
InChIKeyJEQXROMIDYIDQD-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.15
Rot. Bonds8

About N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide

N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide (PubChem CID 91195249) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide
PubChem CID91195249
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC NameN-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc(O)n(-c2c(C)cc(Cc3cc(C)c(N4C(=O)C=CC4=O)c(C(C)C)c3)cc2C(C)C)c1O
InChIInChI=1S/C33H39N3O5/c1-9-27(37)34(8)26-17-30(40)36(33(26)41)32-21(7)13-23(16-25(32)19(4)5)14-22-12-20(6)31(24(15-22)18(2)3)35-28(38)10-11-29(35)39/h10-13,15-19,40-41H,9,14H2,1-8H3
InChIKeyJEQXROMIDYIDQD-UHFFFAOYSA-N
XLogP6.15
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide?
The IUPAC name of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide (CID 91195249) is N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide?
The canonical SMILES for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide is CCC(=O)N(C)c1cc(O)n(-c2c(C)cc(Cc3cc(C)c(N4C(=O)C=CC4=O)c(C(C)C)c3)cc2C(C)C)c1O.
What is the InChIKey of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide?
The InChIKey is JEQXROMIDYIDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-9-27(37)34(8)26-17-30(40)36(33(26)41)32-21(7)13-23(16-25(32)19(4)5)14-22-12-20(6)31(24(15-22)18(2)3)35-28(38)10-11-29(35)39/h10-13,15-19,40-41H,9,14H2,1-8H3.
What are the key properties of N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide?
N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide has a molecular weight of 557.69 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide is sourced from PubChem (CID 91195249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).