3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide

C19H40N6O6 — CID 138730756

IUPAC3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide
SMILESNCCCNC(=O)CCOCC(N)(COCCC(N)=O)COCCC(=O)NCCCN
InChIInChI=1S/C19H40N6O6/c20-6-1-8-24-17(27)4-11-30-14-19(23,13-29-10-3-16(22)26)15-31-12-5-18(28)25-9-2-7-21/h1-15,20-21,23H2,(H2,22,26)(H,24,27)(H,25,28)
InChIKeyMIYBBSVLFDQYHY-UHFFFAOYSA-N
MW448.57 g/mol
LogP-2.68
Rot. Bonds21

About 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide

3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide (PubChem CID 138730756) has the molecular formula C19H40N6O6 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide.

Molecular Properties

Compound Name3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide
PubChem CID138730756
Molecular FormulaC19H40N6O6
Molecular Weight448.57 g/mol
Exact Mass448.30
IUPAC Name3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide
SMILESNCCCNC(=O)CCOCC(N)(COCCC(N)=O)COCCC(=O)NCCCN
InChIInChI=1S/C19H40N6O6/c20-6-1-8-24-17(27)4-11-30-14-19(23,13-29-10-3-16(22)26)15-31-12-5-18(28)25-9-2-7-21/h1-15,20-21,23H2,(H2,22,26)(H,24,27)(H,25,28)
InChIKeyMIYBBSVLFDQYHY-UHFFFAOYSA-N
XLogP-2.68
TPSA207.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 5-2.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3-[2-methyl-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]propanamide
CID 146262899
3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide
CID 101204314
tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate
CID 126498529
N-(3-aminopropyl)-3-[2,2-bis[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-azidopropoxy]propanamide
CID 170227083
3-[2-amino-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 163953950
N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide
CID 170005572
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethoxypropanamide
CID 140926568
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-butylpropanamide
CID 171850519
6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide
CID 177015473
6-amino-N-(5-amino-5-oxopentyl)hexanamide
CID 106235898
3-(3-acetamidopropoxy)propanamide;4-(3-aminopropoxy)butan-2-one
CID 158546704
butyl 5-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 129026969

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide?
The IUPAC name of 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide (CID 138730756) is 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide.
What is the SMILES notation for 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide?
The canonical SMILES for 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide is NCCCNC(=O)CCOCC(N)(COCCC(N)=O)COCCC(=O)NCCCN.
What is the InChIKey of 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide?
The InChIKey is MIYBBSVLFDQYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N6O6/c20-6-1-8-24-17(27)4-11-30-14-19(23,13-29-10-3-16(22)26)15-31-12-5-18(28)25-9-2-7-21/h1-15,20-21,23H2,(H2,22,26)(H,24,27)(H,25,28).
What are the key properties of 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide?
3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide has a molecular weight of 448.57 g/mol, XLogP of -2.68, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide is sourced from PubChem (CID 138730756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).