2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

C33H35N5O6 — CID 19074690

IUPAC2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCOc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CC(=O)NC(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C33H35N5O6/c1-43-28-13-12-22(15-29(28)44-2)17-35-32(41)26(16-23-18-34-25-11-7-6-10-24(23)25)36-30(39)19-38-20-31(40)37-27(33(38)42)14-21-8-4-3-5-9-21/h3-13,15,18,26-27,34H,14,16-17,19-20H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)
InChIKeyZHSWUEMNCMQMLF-UHFFFAOYSA-N
MW597.67 g/mol
LogP2.10
Rot. Bonds12

About 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 19074690) has the molecular formula C33H35N5O6 and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
PubChem CID19074690
Molecular FormulaC33H35N5O6
Molecular Weight597.67 g/mol
Exact Mass597.26
IUPAC Name2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCOc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CC(=O)NC(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C33H35N5O6/c1-43-28-13-12-22(15-29(28)44-2)17-35-32(41)26(16-23-18-34-25-11-7-6-10-24(23)25)36-30(39)19-38-20-31(40)37-27(33(38)42)14-21-8-4-3-5-9-21/h3-13,15,18,26-27,34H,14,16-17,19-20H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)
InChIKeyZHSWUEMNCMQMLF-UHFFFAOYSA-N
XLogP2.10
TPSA141.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-benzyl-2,5-dioxopiperazin-1-yl)-N-[(3,4-dimethylphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
CID 19074808
N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide
CID 19074519
3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 19074759
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
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-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19417974
2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide
CID 19074632
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 101338108
4-(2,5-dioxo-3-phenylpiperazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
CID 19074707

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide (CID 19074690) is 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide is COc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CC(=O)NC(Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is ZHSWUEMNCMQMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O6/c1-43-28-13-12-22(15-29(28)44-2)17-35-32(41)26(16-23-18-34-25-11-7-6-10-24(23)25)36-30(39)19-38-20-31(40)37-27(33(38)42)14-21-8-4-3-5-9-21/h3-13,15,18,26-27,34H,14,16-17,19-20H2,1-2H3,(H,35,41)(H,36,39)(H,37,40).
What are the key properties of 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 597.67 g/mol, XLogP of 2.10, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-benzyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 19074690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).