[11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

C45H54N2O4S2 — CID 121309972

IUPAC[11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC1=Cc2ccccc2N(C(=O)NC(=O)CCCC[C@]2(C)CCSS2)c2ccccc21
InChIInChI=1S/C45H54N2O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-43(49)51-41-36-37-27-21-23-29-39(37)47(40-30-24-22-28-38(40)41)44(50)46-42(48)31-25-26-33-45(2)34-35-52-53-45/h4-5,7-8,10-11,13-14,16-17,19-24,27-30,36H,3,6,9,12,15,18,25-26,31-35H2,1-2H3,(H,46,48,50)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t45-/m1/s1
InChIKeyDDEHJPHQUHUMPW-HZAINFTJSA-N
MW751.07 g/mol
LogP12.61
Rot. Bonds19

About [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

[11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (PubChem CID 121309972) has the molecular formula C45H54N2O4S2 and a molecular weight of 751.07 g/mol. Its IUPAC name is [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.

Molecular Properties

Compound Name[11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
PubChem CID121309972
Molecular FormulaC45H54N2O4S2
Molecular Weight751.07 g/mol
Exact Mass750.35
IUPAC Name[11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC1=Cc2ccccc2N(C(=O)NC(=O)CCCC[C@]2(C)CCSS2)c2ccccc21
InChIInChI=1S/C45H54N2O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-43(49)51-41-36-37-27-21-23-29-39(37)47(40-30-24-22-28-38(40)41)44(50)46-42(48)31-25-26-33-45(2)34-35-52-53-45/h4-5,7-8,10-11,13-14,16-17,19-24,27-30,36H,3,6,9,12,15,18,25-26,31-35H2,1-2H3,(H,46,48,50)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t45-/m1/s1
InChIKeyDDEHJPHQUHUMPW-HZAINFTJSA-N
XLogP12.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.07
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane
CID 144618507
methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 90144021
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid
CID 154481799
methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate
CID 67081546
[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
CID 159142285
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid
CID 144753796
4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 161135816
methyl 5-bromobenzo[b][1]benzazepine-11-carboxylate
CID 11544470
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
(2,5-dioxopyrrolidin-1-yl) (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 154013354
methyl dodeca-6,9-dienoate
CID 123311078

Frequently Asked Questions

What is the IUPAC name of [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The IUPAC name of [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (CID 121309972) is [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.
What is the SMILES notation for [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The canonical SMILES for [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC1=Cc2ccccc2N(C(=O)NC(=O)CCCC[C@]2(C)CCSS2)c2ccccc21.
What is the InChIKey of [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The InChIKey is DDEHJPHQUHUMPW-HZAINFTJSA-N. The full InChI is InChI=1S/C45H54N2O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-43(49)51-41-36-37-27-21-23-29-39(37)47(40-30-24-22-28-38(40)41)44(50)46-42(48)31-25-26-33-45(2)34-35-52-53-45/h4-5,7-8,10-11,13-14,16-17,19-24,27-30,36H,3,6,9,12,15,18,25-26,31-35H2,1-2H3,(H,46,48,50)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t45-/m1/s1.
What are the key properties of [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
[11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate has a molecular weight of 751.07 g/mol, XLogP of 12.61, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is sourced from PubChem (CID 121309972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).