N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide

C21H42N6O6 — CID 58425894

IUPACN'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide
SMILESCCCNC(=O)CC(=O)NCCN(CCNC(=O)CC(=O)NCCCCCN)CC(O)CO
InChIInChI=1S/C21H42N6O6/c1-2-7-23-18(30)13-20(32)25-9-11-27(15-17(29)16-28)12-10-26-21(33)14-19(31)24-8-5-3-4-6-22/h17,28-29H,2-16,22H2,1H3,(H,23,30)(H,24,31)(H,25,32)(H,26,33)
InChIKeyKMMKVLJABACGCE-UHFFFAOYSA-N
MW474.60 g/mol
LogP-2.57
Rot. Bonds20

About N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide

N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide (PubChem CID 58425894) has the molecular formula C21H42N6O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide.

Molecular Properties

Compound NameN'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide
PubChem CID58425894
Molecular FormulaC21H42N6O6
Molecular Weight474.60 g/mol
Exact Mass474.32
IUPAC NameN'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide
SMILESCCCNC(=O)CC(=O)NCCN(CCNC(=O)CC(=O)NCCCCCN)CC(O)CO
InChIInChI=1S/C21H42N6O6/c1-2-7-23-18(30)13-20(32)25-9-11-27(15-17(29)16-28)12-10-26-21(33)14-19(31)24-8-5-3-4-6-22/h17,28-29H,2-16,22H2,1H3,(H,23,30)(H,24,31)(H,25,32)(H,26,33)
InChIKeyKMMKVLJABACGCE-UHFFFAOYSA-N
XLogP-2.57
TPSA186.12 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 5-2.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2,3-dihydroxypropyl(2-hydroxyethyl)amino]ethyl]tetradecanamide
CID 155083884
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2,3-dihydroxypropyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644819
N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide
CID 155083895
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
N'-(3-aminopropyl)-N-propylbutanediamide
CID 119407981
N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide
CID 153406102
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(9-aminononyl)nonanamide
CID 154091260
CID 59846978
CID 59846978
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide?
The IUPAC name of N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide (CID 58425894) is N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide.
What is the SMILES notation for N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide?
The canonical SMILES for N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide is CCCNC(=O)CC(=O)NCCN(CCNC(=O)CC(=O)NCCCCCN)CC(O)CO.
What is the InChIKey of N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide?
The InChIKey is KMMKVLJABACGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O6/c1-2-7-23-18(30)13-20(32)25-9-11-27(15-17(29)16-28)12-10-26-21(33)14-19(31)24-8-5-3-4-6-22/h17,28-29H,2-16,22H2,1H3,(H,23,30)(H,24,31)(H,25,32)(H,26,33).
What are the key properties of N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide?
N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide has a molecular weight of 474.60 g/mol, XLogP of -2.57, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide is sourced from PubChem (CID 58425894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).