1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde

C17H32N4O2 — CID 139565586

IUPAC1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde
SMILESCNCCCC/C(N)=C/NCCCCC(=O)N1CCCC1C=O
InChIInChI=1S/C17H32N4O2/c1-19-10-4-2-7-15(18)13-20-11-5-3-9-17(23)21-12-6-8-16(21)14-22/h13-14,16,19-20H,2-12,18H2,1H3/b15-13-
InChIKeyJOPBFFRLGNHSRB-SQFISAMPSA-N
MW324.47 g/mol
LogP1.13
Rot. Bonds12

About 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde

1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 139565586) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde
PubChem CID139565586
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde
SMILESCNCCCC/C(N)=C/NCCCCC(=O)N1CCCC1C=O
InChIInChI=1S/C17H32N4O2/c1-19-10-4-2-7-15(18)13-20-11-5-3-9-17(23)21-12-6-8-16(21)14-22/h13-14,16,19-20H,2-12,18H2,1H3/b15-13-
InChIKeyJOPBFFRLGNHSRB-SQFISAMPSA-N
XLogP1.13
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
2-[1-[4-(methylamino)butanoyl]pyrrolidin-2-yl]acetic acid
CID 61371159
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119751074
1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide
CID 172597996
N-methyl-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119736624
butyl 2-formylpyrrolidine-1-carboxylate
CID 54059986
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate
CID 143100877
N-methyl-1-[1-[4-(methylamino)butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 155261104
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 70853461
8-(methylamino)-1-(4-methylpiperidin-1-yl)octan-1-one
CID 143122837

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde (CID 139565586) is 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde is CNCCCC/C(N)=C/NCCCCC(=O)N1CCCC1C=O.
What is the InChIKey of 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is JOPBFFRLGNHSRB-SQFISAMPSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-19-10-4-2-7-15(18)13-20-11-5-3-9-17(23)21-12-6-8-16(21)14-22/h13-14,16,19-20H,2-12,18H2,1H3/b15-13-.
What are the key properties of 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde?
1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 324.47 g/mol, XLogP of 1.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(Z)-2-amino-6-(methylamino)hex-1-enyl]amino]pentanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 139565586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).