6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide

C14H22N4O4 — CID 21299504

IUPAC6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
SMILESCNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C14H22N4O4/c1-16-10(14(15)22)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,16H,2-4,7-9H2,1H3,(H2,15,22)(H,17,19)
InChIKeySDCHUEATHMCDFQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP-1.34
Rot. Bonds10

About 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide

6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide (PubChem CID 21299504) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide.

Molecular Properties

Compound Name6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
PubChem CID21299504
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
SMILESCNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C14H22N4O4/c1-16-10(14(15)22)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,16H,2-4,7-9H2,1H3,(H2,15,22)(H,17,19)
InChIKeySDCHUEATHMCDFQ-UHFFFAOYSA-N
XLogP-1.34
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Maleimide-(CH2)5-CONH-CH2CH2NH2
CID 85794122
N-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
(2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
CID 131800934
N-[3-(dimethylamino)-prolyl]acrylamide
CID 129762475
6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
CID 4568604
2-(2,5-Dioxopyrrol-1-yl)hexanamide
CID 18474209
(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide
CID 18639396
3-[[2-Amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid
CID 19975112
3-(2,5-dioxopyrrol-1-yl)-N-[5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
CID 20710718
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-methylhexanamide
CID 20719177
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxooctyl]propanamide
CID 20755665
2-(2,5-dioxopyrrol-1-yl)-N-[6-oxo-5-(2-oxopropylamino)octyl]acetamide
CID 20778308

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?
The IUPAC name of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide (CID 21299504) is 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide.
What is the SMILES notation for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?
The canonical SMILES for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide is CNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?
The InChIKey is SDCHUEATHMCDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-16-10(14(15)22)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,16H,2-4,7-9H2,1H3,(H2,15,22)(H,17,19).
What are the key properties of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide has a molecular weight of 310.35 g/mol, XLogP of -1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide is sourced from PubChem (CID 21299504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).