(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate

C62H110N2O14 — CID 177121022

IUPAC(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1CCCC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OC1CCCN(C)CC1
InChIInChI=1S/C62H110N2O14/c1-6-10-14-18-22-26-36-56(65)72-45-51(46-73-57(66)37-27-23-19-15-11-7-2)43-60(69)76-49-53-33-30-31-34-54(64(53)62(71)78-55-35-32-41-63(5)42-40-55)50-77-61(70)44-52(47-74-58(67)38-28-24-20-16-12-8-3)48-75-59(68)39-29-25-21-17-13-9-4/h51-55H,6-50H2,1-5H3/t53-,54+,55?
InChIKeyHBAVQDDCJDBONC-OWLHDDAKSA-N
MW1107.56 g/mol
LogP13.49
Rot. Bonds45

About (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate

(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate (PubChem CID 177121022) has the molecular formula C62H110N2O14 and a molecular weight of 1107.56 g/mol. Its IUPAC name is (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate.

Molecular Properties

Compound Name(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
PubChem CID177121022
Molecular FormulaC62H110N2O14
Molecular Weight1107.56 g/mol
Exact Mass1106.80
IUPAC Name(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1CCCC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OC1CCCN(C)CC1
InChIInChI=1S/C62H110N2O14/c1-6-10-14-18-22-26-36-56(65)72-45-51(46-73-57(66)37-27-23-19-15-11-7-2)43-60(69)76-49-53-33-30-31-34-54(64(53)62(71)78-55-35-32-41-63(5)42-40-55)50-77-61(70)44-52(47-74-58(67)38-28-24-20-16-12-8-3)48-75-59(68)39-29-25-21-17-13-9-4/h51-55H,6-50H2,1-5H3/t53-,54+,55?
InChIKeyHBAVQDDCJDBONC-OWLHDDAKSA-N
XLogP13.49
TPSA190.58 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.56
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121101
(1-methylazepan-4-yl) (2S,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121140
2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121216
3-[2-methoxyethyl(methyl)amino]propyl (2S,6R)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121040
2-(dipropylamino)ethyl (2R,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121075
3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121255
2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate
CID 176969543
2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121110
(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177120982
ethane;[4-[[1-(4-ethylheptanoyl)pyrrolidin-2-yl]methoxy]-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one
CID 176969615
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
CID 174212754

Frequently Asked Questions

What is the IUPAC name of (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate?
The IUPAC name of (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate (CID 177121022) is (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate.
What is the SMILES notation for (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate?
The canonical SMILES for (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1CCCC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OC1CCCN(C)CC1.
What is the InChIKey of (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate?
The InChIKey is HBAVQDDCJDBONC-OWLHDDAKSA-N. The full InChI is InChI=1S/C62H110N2O14/c1-6-10-14-18-22-26-36-56(65)72-45-51(46-73-57(66)37-27-23-19-15-11-7-2)43-60(69)76-49-53-33-30-31-34-54(64(53)62(71)78-55-35-32-41-63(5)42-40-55)50-77-61(70)44-52(47-74-58(67)38-28-24-20-16-12-8-3)48-75-59(68)39-29-25-21-17-13-9-4/h51-55H,6-50H2,1-5H3/t53-,54+,55?.
What are the key properties of (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate?
(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate has a molecular weight of 1107.56 g/mol, XLogP of 13.49, 45 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate is sourced from PubChem (CID 177121022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).