2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide

C32H38N6O7 — CID 171530139

IUPAC2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide
SMILESCC(C)CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C32H38N6O7/c1-21(2)17-33-28(41)19-36-32(45)25(16-23-6-4-3-5-7-23)37-29(42)20-35-27(40)18-34-26(39)13-10-22-8-11-24(12-9-22)38-30(43)14-15-31(38)44/h3-9,11-12,14-15,21,25H,10,13,16-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)(H,36,45)(H,37,42)
InChIKeyXTUFRRGUTZUCHQ-UHFFFAOYSA-N
MW618.69 g/mol
LogP-0.10
Rot. Bonds16

About 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide

2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 171530139) has the molecular formula C32H38N6O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide
PubChem CID171530139
Molecular FormulaC32H38N6O7
Molecular Weight618.69 g/mol
Exact Mass618.28
IUPAC Name2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide
SMILESCC(C)CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C32H38N6O7/c1-21(2)17-33-28(41)19-36-32(45)25(16-23-6-4-3-5-7-23)37-29(42)20-35-27(40)18-34-26(39)13-10-22-8-11-24(12-9-22)38-30(43)14-15-31(38)44/h3-9,11-12,14-15,21,25H,10,13,16-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)(H,36,45)(H,37,42)
InChIKeyXTUFRRGUTZUCHQ-UHFFFAOYSA-N
XLogP-0.10
TPSA182.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 170751652
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 171536017
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2-ethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 174358539
(2S)-N-(3-fluoro-2-oxopropyl)-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 155550028
4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 153307814
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170265466
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-(3-oxopropylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]butanamide
CID 170019629
N,N'-bis[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]oxamide
CID 10345646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide (CID 171530139) is 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide is CC(C)CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is XTUFRRGUTZUCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O7/c1-21(2)17-33-28(41)19-36-32(45)25(16-23-6-4-3-5-7-23)37-29(42)20-35-27(40)18-34-26(39)13-10-22-8-11-24(12-9-22)38-30(43)14-15-31(38)44/h3-9,11-12,14-15,21,25H,10,13,16-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)(H,36,45)(H,37,42).
What are the key properties of 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide?
2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 618.69 g/mol, XLogP of -0.10, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 171530139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).