(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate

C57H98N2O14 — CID 177120982

IUPAC(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O[C@@H]1C=C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OC2CN(C)C2)C1
InChIInChI=1S/C57H98N2O14/c1-6-10-14-18-22-26-30-51(60)67-42-46(43-68-52(61)31-27-23-19-15-11-7-2)36-55(64)71-48-34-35-49(41-59(40-48)57(66)73-50-38-58(5)39-50)72-56(65)37-47(44-69-53(62)32-28-24-20-16-12-8-3)45-70-54(63)33-29-25-21-17-13-9-4/h34-35,46-50H,6-33,36-45H2,1-5H3/t48-,49+
InChIKeyXUZIUUHTLPNITI-SPISDFNZSA-N
MW1035.41 g/mol
LogP11.32
Rot. Bonds43

About (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate

(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 177120982) has the molecular formula C57H98N2O14 and a molecular weight of 1035.41 g/mol. Its IUPAC name is (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Name(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID177120982
Molecular FormulaC57H98N2O14
Molecular Weight1035.41 g/mol
Exact Mass1034.70
IUPAC Name(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O[C@@H]1C=C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OC2CN(C)C2)C1
InChIInChI=1S/C57H98N2O14/c1-6-10-14-18-22-26-30-51(60)67-42-46(43-68-52(61)31-27-23-19-15-11-7-2)36-55(64)71-48-34-35-49(41-59(40-48)57(66)73-50-38-58(5)39-50)72-56(65)37-47(44-69-53(62)32-28-24-20-16-12-8-3)45-70-54(63)33-29-25-21-17-13-9-4/h34-35,46-50H,6-33,36-45H2,1-5H3/t48-,49+
InChIKeyXUZIUUHTLPNITI-SPISDFNZSA-N
XLogP11.32
TPSA190.58 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.41
LogP ≤ 511.32
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate with MolForge

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Related Compounds

2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121109
[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate
CID 176969657
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
(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-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane
CID 159905305
(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
CID 177121022
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 177120982) is (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O[C@@H]1C=C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OC2CN(C)C2)C1.
What is the InChIKey of (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is XUZIUUHTLPNITI-SPISDFNZSA-N. The full InChI is InChI=1S/C57H98N2O14/c1-6-10-14-18-22-26-30-51(60)67-42-46(43-68-52(61)31-27-23-19-15-11-7-2)36-55(64)71-48-34-35-49(41-59(40-48)57(66)73-50-38-58(5)39-50)72-56(65)37-47(44-69-53(62)32-28-24-20-16-12-8-3)45-70-54(63)33-29-25-21-17-13-9-4/h34-35,46-50H,6-33,36-45H2,1-5H3/t48-,49+.
What are the key properties of (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate?
(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 1035.41 g/mol, XLogP of 11.32, 43 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 177120982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).