[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate

C30H57N3O6 — CID 118618000

IUPAC[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H](C(=O)NCC)[C@@H](OC(=O)CCCCCCCCCC)C(=O)NCCN
InChIInChI=1S/C30H57N3O6/c1-4-7-9-11-13-15-17-19-21-25(34)38-27(29(36)32-6-3)28(30(37)33-24-23-31)39-26(35)22-20-18-16-14-12-10-8-5-2/h27-28H,4-24,31H2,1-3H3,(H,32,36)(H,33,37)/t27-,28-/m1/s1
InChIKeyIEOVVMHZSCCGGA-VSGBNLITSA-N
MW555.80 g/mol
LogP5.08
Rot. Bonds26

About [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate

[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate (PubChem CID 118618000) has the molecular formula C30H57N3O6 and a molecular weight of 555.80 g/mol. Its IUPAC name is [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate.

Molecular Properties

Compound Name[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
PubChem CID118618000
Molecular FormulaC30H57N3O6
Molecular Weight555.80 g/mol
Exact Mass555.42
IUPAC Name[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H](C(=O)NCC)[C@@H](OC(=O)CCCCCCCCCC)C(=O)NCCN
InChIInChI=1S/C30H57N3O6/c1-4-7-9-11-13-15-17-19-21-25(34)38-27(29(36)32-6-3)28(30(37)33-24-23-31)39-26(35)22-20-18-16-14-12-10-8-5-2/h27-28H,4-24,31H2,1-3H3,(H,32,36)(H,33,37)/t27-,28-/m1/s1
InChIKeyIEOVVMHZSCCGGA-VSGBNLITSA-N
XLogP5.08
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1,4-bis(2-aminoethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618039
[(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)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate
CID 158995217
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate
CID 54452602
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
N-(2-aminoethyl)nonanamide
CID 13028008
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
CID 101204568
(2-aminoethylamino) octadecanoate
CID 87496709

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate?
The IUPAC name of [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate (CID 118618000) is [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate.
What is the SMILES notation for [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate?
The canonical SMILES for [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate is CCCCCCCCCCC(=O)O[C@@H](C(=O)NCC)[C@@H](OC(=O)CCCCCCCCCC)C(=O)NCCN.
What is the InChIKey of [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate?
The InChIKey is IEOVVMHZSCCGGA-VSGBNLITSA-N. The full InChI is InChI=1S/C30H57N3O6/c1-4-7-9-11-13-15-17-19-21-25(34)38-27(29(36)32-6-3)28(30(37)33-24-23-31)39-26(35)22-20-18-16-14-12-10-8-5-2/h27-28H,4-24,31H2,1-3H3,(H,32,36)(H,33,37)/t27-,28-/m1/s1.
What are the key properties of [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate?
[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate has a molecular weight of 555.80 g/mol, XLogP of 5.08, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate is sourced from PubChem (CID 118618000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).