6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C24H32N4O6 — CID 176556019

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1cccc(CO)c1
InChIInChI=1S/C24H32N4O6/c1-16(2)23(24(34)25-14-20(31)26-18-8-6-7-17(13-18)15-29)27-19(30)9-4-3-5-12-28-21(32)10-11-22(28)33/h6-8,10-11,13,16,23,29H,3-5,9,12,14-15H2,1-2H3,(H,25,34)(H,26,31)(H,27,30)
InChIKeyBIWUCAYAJNSIJP-UHFFFAOYSA-N
MW472.54 g/mol
LogP0.86
Rot. Bonds13

About 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 176556019) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
PubChem CID176556019
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1cccc(CO)c1
InChIInChI=1S/C24H32N4O6/c1-16(2)23(24(34)25-14-20(31)26-18-8-6-7-17(13-18)15-29)27-19(30)9-4-3-5-12-28-21(32)10-11-22(28)33/h6-8,10-11,13,16,23,29H,3-5,9,12,14-15H2,1-2H3,(H,25,34)(H,26,31)(H,27,30)
InChIKeyBIWUCAYAJNSIJP-UHFFFAOYSA-N
XLogP0.86
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane
CID 176555943
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 118066589
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892
(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82962538
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide
CID 156842098
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
N-[(2S)-3-cyclohexa-1,3-dien-5-yn-1-yl-1-[[2-[4-[[(2S)-2-methyl-3-phenylpropanoyl]amino]anilino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 142857129

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 176556019) is 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1cccc(CO)c1.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The InChIKey is BIWUCAYAJNSIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-16(2)23(24(34)25-14-20(31)26-18-8-6-7-17(13-18)15-29)27-19(30)9-4-3-5-12-28-21(32)10-11-22(28)33/h6-8,10-11,13,16,23,29H,3-5,9,12,14-15H2,1-2H3,(H,25,34)(H,26,31)(H,27,30).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 472.54 g/mol, XLogP of 0.86, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 176556019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).