[(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate

C29H55N3O6 — CID 158995217

IUPAC[(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate
SMILESCCCCC(=O)[C@H](OC(=O)CCCCCCCCN)[C@@H](OC(=O)CCCCCCCCN)C(=O)NCCC
InChIInChI=1S/C29H55N3O6/c1-3-5-18-24(33)27(37-25(34)19-14-10-6-8-12-16-21-30)28(29(36)32-23-4-2)38-26(35)20-15-11-7-9-13-17-22-31/h27-28H,3-23,30-31H2,1-2H3,(H,32,36)/t27-,28+/m0/s1
InChIKeyWPSYUNLHMGYHGO-WUFINQPMSA-N
MW541.77 g/mol
LogP4.47
Rot. Bonds26

About [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate

[(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate (PubChem CID 158995217) has the molecular formula C29H55N3O6 and a molecular weight of 541.77 g/mol. Its IUPAC name is [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate.

Molecular Properties

Compound Name[(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate
PubChem CID158995217
Molecular FormulaC29H55N3O6
Molecular Weight541.77 g/mol
Exact Mass541.41
IUPAC Name[(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate
SMILESCCCCC(=O)[C@H](OC(=O)CCCCCCCCN)[C@@H](OC(=O)CCCCCCCCN)C(=O)NCCC
InChIInChI=1S/C29H55N3O6/c1-3-5-18-24(33)27(37-25(34)19-14-10-6-8-12-16-21-30)28(29(36)32-23-4-2)38-26(35)20-15-11-7-9-13-17-22-31/h27-28H,3-23,30-31H2,1-2H3,(H,32,36)/t27-,28+/m0/s1
InChIKeyWPSYUNLHMGYHGO-WUFINQPMSA-N
XLogP4.47
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.77
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate with MolForge

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Related Compounds

[(2R,3R)-7-amino-1-(2-aminoethylamino)-1,4-dioxo-2-undecanoyloxyheptan-3-yl] undecanoate;[(2R,3R)-7-amino-1-(2-aminoethylamino)-2-nonanoyloxy-1,4-dioxoheptan-3-yl] nonanoate
CID 157088129
[(2R,3R)-1,4-bis(2-aminoethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618039
[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618000
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
[1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate
CID 159733139
decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
pentan-2-yl 6-aminohexanoate
CID 102982561
[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate
CID 54452602

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate?
The IUPAC name of [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate (CID 158995217) is [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate.
What is the SMILES notation for [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate?
The canonical SMILES for [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate is CCCCC(=O)[C@H](OC(=O)CCCCCCCCN)[C@@H](OC(=O)CCCCCCCCN)C(=O)NCCC.
What is the InChIKey of [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate?
The InChIKey is WPSYUNLHMGYHGO-WUFINQPMSA-N. The full InChI is InChI=1S/C29H55N3O6/c1-3-5-18-24(33)27(37-25(34)19-14-10-6-8-12-16-21-30)28(29(36)32-23-4-2)38-26(35)20-15-11-7-9-13-17-22-31/h27-28H,3-23,30-31H2,1-2H3,(H,32,36)/t27-,28+/m0/s1.
What are the key properties of [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate?
[(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate has a molecular weight of 541.77 g/mol, XLogP of 4.47, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate is sourced from PubChem (CID 158995217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).