[(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

C58H110N6O12 — CID 157088129

IUPAC[(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
SMILESCCCCCCCCC(=O)O[C@@H](C(=O)CCCN)[C@@H](OC(=O)CCCCCCCC)C(=O)NCCN.CCCCCCCCCCC(=O)O[C@@H](C(=O)CCCN)[C@@H](OC(=O)CCCCCCCCCC)C(=O)NCCN
InChIInChI=1S/C31H59N3O6.C27H51N3O6/c1-3-5-7-9-11-13-15-17-21-27(36)39-29(26(35)20-19-23-32)30(31(38)34-25-24-33)40-28(37)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-17-23(32)35-25(22(31)16-15-19-28)26(27(34)30-21-20-29)36-24(33)18-14-12-10-8-6-4-2/h29-30H,3-25,32-33H2,1-2H3,(H,34,38);25-26H,3-21,28-29H2,1-2H3,(H,30,34)/t29-,30+;25-,26+/m00/s1
InChIKeyAEIGXTQDBZWDRS-HZCBZBHCSA-N
MW1083.55 g/mol
LogP8.95
Rot. Bonds52

About [(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

[(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 (PubChem CID 157088129) has the molecular formula C58H110N6O12 and a molecular weight of 1083.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157088129
Molecular FormulaC58H110N6O12
Molecular Weight1083.55 g/mol
Exact Mass1082.82
IUPAC Name[(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
SMILESCCCCCCCCC(=O)O[C@@H](C(=O)CCCN)[C@@H](OC(=O)CCCCCCCC)C(=O)NCCN.CCCCCCCCCCC(=O)O[C@@H](C(=O)CCCN)[C@@H](OC(=O)CCCCCCCCCC)C(=O)NCCN
InChIInChI=1S/C31H59N3O6.C27H51N3O6/c1-3-5-7-9-11-13-15-17-21-27(36)39-29(26(35)20-19-23-32)30(31(38)34-25-24-33)40-28(37)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-17-23(32)35-25(22(31)16-15-19-28)26(27(34)30-21-20-29)36-24(33)18-14-12-10-8-6-4-2/h29-30H,3-25,32-33H2,1-2H3,(H,34,38);25-26H,3-21,28-29H2,1-2H3,(H,30,34)/t29-,30+;25-,26+/m00/s1
InChIKeyAEIGXTQDBZWDRS-HZCBZBHCSA-N
XLogP8.95
TPSA301.62 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.55
LogP ≤ 58.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R)-1,4-bis(2-aminoethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
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CID 158995217
[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618000
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CID 159733139
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCC(=O)O[C@@H](C(=O)CCCN)[C@@H](OC(=O)CCCCCCCC)C(=O)NCCN.CCCCCCCCCCC(=O)O[C@@H](C(=O)CCCN)[C@@H](OC(=O)CCCCCCCCCC)C(=O)NCCN.
What is the InChIKey of [(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?
The InChIKey is AEIGXTQDBZWDRS-HZCBZBHCSA-N. The full InChI is InChI=1S/C31H59N3O6.C27H51N3O6/c1-3-5-7-9-11-13-15-17-21-27(36)39-29(26(35)20-19-23-32)30(31(38)34-25-24-33)40-28(37)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-17-23(32)35-25(22(31)16-15-19-28)26(27(34)30-21-20-29)36-24(33)18-14-12-10-8-6-4-2/h29-30H,3-25,32-33H2,1-2H3,(H,34,38);25-26H,3-21,28-29H2,1-2H3,(H,30,34)/t29-,30+;25-,26+/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1083.55 g/mol, XLogP of 8.95, 52 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157088129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).