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

C48H84N2O13 — CID 177121109

IUPAC2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(CO)CC(=O)O[C@H]1C=C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OCCN(C)C)C1
InChIInChI=1S/C48H84N2O13/c1-6-9-12-15-18-21-24-43(52)59-36-39(35-51)31-46(55)62-41-27-28-42(34-50(33-41)48(57)58-30-29-49(4)5)63-47(56)32-40(37-60-44(53)25-22-19-16-13-10-7-2)38-61-45(54)26-23-20-17-14-11-8-3/h27-28,39-42,51H,6-26,29-38H2,1-5H3/t39?,41-,42-/m0/s1
InChIKeyCYZHHELFQAXSCB-OGUYXRRZSA-N
MW897.20 g/mol
LogP8.27
Rot. Bonds37

About 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

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 (PubChem CID 177121109) has the molecular formula C48H84N2O13 and a molecular weight of 897.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID177121109
Molecular FormulaC48H84N2O13
Molecular Weight897.20 g/mol
Exact Mass896.60
IUPAC Name2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(CO)CC(=O)O[C@H]1C=C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OCCN(C)C)C1
InChIInChI=1S/C48H84N2O13/c1-6-9-12-15-18-21-24-43(52)59-36-39(35-51)31-46(55)62-41-27-28-42(34-50(33-41)48(57)58-30-29-49(4)5)63-47(56)32-40(37-60-44(53)25-22-19-16-13-10-7-2)38-61-45(54)26-23-20-17-14-11-8-3/h27-28,39-42,51H,6-26,29-38H2,1-5H3/t39?,41-,42-/m0/s1
InChIKeyCYZHHELFQAXSCB-OGUYXRRZSA-N
XLogP8.27
TPSA184.51 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.20
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 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 with MolForge

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Related Compounds

(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177120982
2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate
CID 176969543
[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate
CID 176969657
3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate
CID 177121208
2-(dipropylamino)ethyl (2R,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121075
[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
CID 169291299
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
CID 169291244
butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate
CID 169233820
[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
CID 169233842
[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate
CID 169233826
2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
CID 177227224
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(=O)OCC(CO)CC(=O)O[C@H]1C=C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OCCN(C)C)C1.
What is the InChIKey of 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?
The InChIKey is CYZHHELFQAXSCB-OGUYXRRZSA-N. The full InChI is InChI=1S/C48H84N2O13/c1-6-9-12-15-18-21-24-43(52)59-36-39(35-51)31-46(55)62-41-27-28-42(34-50(33-41)48(57)58-30-29-49(4)5)63-47(56)32-40(37-60-44(53)25-22-19-16-13-10-7-2)38-61-45(54)26-23-20-17-14-11-8-3/h27-28,39-42,51H,6-26,29-38H2,1-5H3/t39?,41-,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 897.20 g/mol, XLogP of 8.27, 37 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177121109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).