4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide

C33H34N4O4 — CID 19074808

IUPAC4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
SMILESCc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)C(=O)CN2CC(=O)NC(Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C33H34N4O4/c1-21-12-13-24(14-22(21)2)17-35-32(40)27(16-25-18-34-28-11-7-6-10-26(25)28)30(38)19-37-20-31(39)36-29(33(37)41)15-23-8-4-3-5-9-23/h3-14,18,27,29,34H,15-17,19-20H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyCAMUZLLMTBOFCM-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.40
Rot. Bonds10

About 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide

4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide (PubChem CID 19074808) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide.

Molecular Properties

Compound Name4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
PubChem CID19074808
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
SMILESCc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)C(=O)CN2CC(=O)NC(Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C33H34N4O4/c1-21-12-13-24(14-22(21)2)17-35-32(40)27(16-25-18-34-28-11-7-6-10-26(25)28)30(38)19-37-20-31(39)36-29(33(37)41)15-23-8-4-3-5-9-23/h3-14,18,27,29,34H,15-17,19-20H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyCAMUZLLMTBOFCM-UHFFFAOYSA-N
XLogP3.40
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide
CID 19074639
2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074690
4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
CID 19074707
benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate
CID 174979847
N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide
CID 19074519
(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
CID 101353219
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978
N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 70160522
(3S,6R,9S,12R,14R)-3,9-dibenzyl-14-(1-hydroxyethoxy)-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 142499190
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The IUPAC name of 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide (CID 19074808) is 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide.
What is the SMILES notation for 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The canonical SMILES for 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide is Cc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)C(=O)CN2CC(=O)NC(Cc3ccccc3)C2=O)cc1C.
What is the InChIKey of 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The InChIKey is CAMUZLLMTBOFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-21-12-13-24(14-22(21)2)17-35-32(40)27(16-25-18-34-28-11-7-6-10-26(25)28)30(38)19-37-20-31(39)36-29(33(37)41)15-23-8-4-3-5-9-23/h3-14,18,27,29,34H,15-17,19-20H2,1-2H3,(H,35,40)(H,36,39).
What are the key properties of 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide has a molecular weight of 550.66 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide is sourced from PubChem (CID 19074808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).