2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide

C21H36N4O3 — CID 142928624

IUPAC2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide
SMILESC=C1C=CC(=O)N1CCCCC(N)C(=O)NCCCC(=O)NCCCCCC
InChIInChI=1S/C21H36N4O3/c1-3-4-5-7-14-23-19(26)11-9-15-24-21(28)18(22)10-6-8-16-25-17(2)12-13-20(25)27/h12-13,18H,2-11,14-16,22H2,1H3,(H,23,26)(H,24,28)
InChIKeyBJVCLXALZBEAGJ-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.99
Rot. Bonds15

About 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide

2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide (PubChem CID 142928624) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound Name2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide
PubChem CID142928624
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide
SMILESC=C1C=CC(=O)N1CCCCC(N)C(=O)NCCCC(=O)NCCCCCC
InChIInChI=1S/C21H36N4O3/c1-3-4-5-7-14-23-19(26)11-9-15-24-21(28)18(22)10-6-8-16-25-17(2)12-13-20(25)27/h12-13,18H,2-11,14-16,22H2,1H3,(H,23,26)(H,24,28)
InChIKeyBJVCLXALZBEAGJ-UHFFFAOYSA-N
XLogP1.99
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
CID 142928631
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
2-amino-N-hexylhexanamide
CID 60852762
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide?
The IUPAC name of 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide (CID 142928624) is 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide.
What is the SMILES notation for 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide?
The canonical SMILES for 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide is C=C1C=CC(=O)N1CCCCC(N)C(=O)NCCCC(=O)NCCCCCC.
What is the InChIKey of 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide?
The InChIKey is BJVCLXALZBEAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-3-4-5-7-14-23-19(26)11-9-15-24-21(28)18(22)10-6-8-16-25-17(2)12-13-20(25)27/h12-13,18H,2-11,14-16,22H2,1H3,(H,23,26)(H,24,28).
What are the key properties of 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide?
2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide has a molecular weight of 392.54 g/mol, XLogP of 1.99, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 142928624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).