butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate

C21H32N4O7 — CID 174218902

IUPACbutyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate
SMILESCCCCOC(=O)C(C)NC(=O)CNC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H32N4O7/c1-3-4-13-32-21(31)15(2)24-18(28)14-23-17(27)8-6-5-7-16(26)22-11-12-25-19(29)9-10-20(25)30/h9-10,15H,3-8,11-14H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyKEUODENMCGQSCV-UHFFFAOYSA-N
MW452.51 g/mol
LogP-0.45
Rot. Bonds15

About butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate

butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate (PubChem CID 174218902) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate
PubChem CID174218902
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Namebutyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate
SMILESCCCCOC(=O)C(C)NC(=O)CNC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H32N4O7/c1-3-4-13-32-21(31)15(2)24-18(28)14-23-17(27)8-6-5-7-16(26)22-11-12-25-19(29)9-10-20(25)30/h9-10,15H,3-8,11-14H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyKEUODENMCGQSCV-UHFFFAOYSA-N
XLogP-0.45
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 166090102
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 135174898
(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide
CID 171591983
pentyl 2-(pentanoylamino)propanoate
CID 6420533
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate
CID 174291535
2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
CID 142928631
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen
CID 171831175

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate (CID 174218902) is butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate is CCCCOC(=O)C(C)NC(=O)CNC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate?
The InChIKey is KEUODENMCGQSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-3-4-13-32-21(31)15(2)24-18(28)14-23-17(27)8-6-5-7-16(26)22-11-12-25-19(29)9-10-20(25)30/h9-10,15H,3-8,11-14H2,1-2H3,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate?
butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate has a molecular weight of 452.51 g/mol, XLogP of -0.45, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 174218902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).