N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide

C17H24N4O7 — CID 59481975

IUPACN-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide
SMILESCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C17H24N4O7/c1-3-13(23)20-12(17(27)19-11(2)22)10-14(24)18-6-8-28-9-7-21-15(25)4-5-16(21)26/h4-5,12H,3,6-10H2,1-2H3,(H,18,24)(H,20,23)(H,19,22,27)
InChIKeyPTSBOVXEOYJWIA-UHFFFAOYSA-N
MW396.40 g/mol
LogP-2.01
Rot. Bonds11

About N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide

N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide (PubChem CID 59481975) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide.

Molecular Properties

Compound NameN-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide
PubChem CID59481975
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC NameN-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide
SMILESCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C17H24N4O7/c1-3-13(23)20-12(17(27)19-11(2)22)10-14(24)18-6-8-28-9-7-21-15(25)4-5-16(21)26/h4-5,12H,3,6-10H2,1-2H3,(H,18,24)(H,20,23)(H,19,22,27)
InChIKeyPTSBOVXEOYJWIA-UHFFFAOYSA-N
XLogP-2.01
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-2.01
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'}

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Related Compounds

[4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate
CID 59481932
N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
CID 59481943
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 135174898
N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-sulfanylpropanamide
CID 146614306
[3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid
CID 59523646
(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N,N'-bis[2-[2-[2-[2-[3-oxo-3-[2-[2-[2-[2-[3-oxo-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 175923577
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen
CID 162430872
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 71244238
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 122549274
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
CID 71242767
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane
CID 156743442

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide?
The IUPAC name of N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide (CID 59481975) is N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide.
What is the SMILES notation for N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide?
The canonical SMILES for N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide is CCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(C)=O.
What is the InChIKey of N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide?
The InChIKey is PTSBOVXEOYJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7/c1-3-13(23)20-12(17(27)19-11(2)22)10-14(24)18-6-8-28-9-7-21-15(25)4-5-16(21)26/h4-5,12H,3,6-10H2,1-2H3,(H,18,24)(H,20,23)(H,19,22,27).
What are the key properties of N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide?
N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide has a molecular weight of 396.40 g/mol, XLogP of -2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide is sourced from PubChem (CID 59481975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).