N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide

C31H62N6O2 — CID 70920636

IUPACN-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
SMILESCCCCCCCCCCCCCCCCCCNCCCC(=O)NC(CC1=CNCN1)C(=O)NCCCN
InChIInChI=1S/C31H62N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-23-18-20-30(38)37-29(25-28-26-34-27-36-28)31(39)35-24-19-21-32/h26,29,33-34,36H,2-25,27,32H2,1H3,(H,35,39)(H,37,38)
InChIKeyMNZXIPVXRRAVNI-UHFFFAOYSA-N
MW550.88 g/mol
LogP4.95
Rot. Bonds28

About N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide

N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide (PubChem CID 70920636) has the molecular formula C31H62N6O2 and a molecular weight of 550.88 g/mol. Its IUPAC name is N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide.

Molecular Properties

Compound NameN-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
PubChem CID70920636
Molecular FormulaC31H62N6O2
Molecular Weight550.88 g/mol
Exact Mass550.49
IUPAC NameN-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
SMILESCCCCCCCCCCCCCCCCCCNCCCC(=O)NC(CC1=CNCN1)C(=O)NCCCN
InChIInChI=1S/C31H62N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-23-18-20-30(38)37-29(25-28-26-34-27-36-28)31(39)35-24-19-21-32/h26,29,33-34,36H,2-25,27,32H2,1H3,(H,35,39)(H,37,38)
InChIKeyMNZXIPVXRRAVNI-UHFFFAOYSA-N
XLogP4.95
TPSA120.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.88
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?
The IUPAC name of N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide (CID 70920636) is N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide.
What is the SMILES notation for N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?
The canonical SMILES for N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide is CCCCCCCCCCCCCCCCCCNCCCC(=O)NC(CC1=CNCN1)C(=O)NCCCN.
What is the InChIKey of N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?
The InChIKey is MNZXIPVXRRAVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-23-18-20-30(38)37-29(25-28-26-34-27-36-28)31(39)35-24-19-21-32/h26,29,33-34,36H,2-25,27,32H2,1H3,(H,35,39)(H,37,38).
What are the key properties of N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?
N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide has a molecular weight of 550.88 g/mol, XLogP of 4.95, 28 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide is sourced from PubChem (CID 70920636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).