docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate

C44H72N5O4S+ — CID 135998114

IUPACdocosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C44H71N5O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-52-43(50)37(3)45-44(51)53-35-49(4)31-29-48(30-32-49)41-38-34-36(2)54-42(38)47-40-28-25-24-27-39(40)46-41/h24-25,27-28,34,37H,5-23,26,29-33,35H2,1-4H3,(H-,45,46,47,51)/p+1/t37-/m0/s1
InChIKeyXSEJZSDKMCSODP-QNGWXLTQSA-O
MW767.16 g/mol
LogP11.39
Rot. Bonds25

About docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate

docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate (PubChem CID 135998114) has the molecular formula C44H72N5O4S+ and a molecular weight of 767.16 g/mol. Its IUPAC name is docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate.

Molecular Properties

Compound Namedocosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate
PubChem CID135998114
Molecular FormulaC44H72N5O4S+
Molecular Weight767.16 g/mol
Exact Mass766.53
IUPAC Namedocosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C44H71N5O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-52-43(50)37(3)45-44(51)53-35-49(4)31-29-48(30-32-49)41-38-34-36(2)54-42(38)47-40-28-25-24-27-39(40)46-41/h24-25,27-28,34,37H,5-23,26,29-33,35H2,1-4H3,(H-,45,46,47,51)/p+1/t37-/m0/s1
InChIKeyXSEJZSDKMCSODP-QNGWXLTQSA-O
XLogP11.39
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.16
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate
CID 135998130
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate
CID 135998120
1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide
CID 160665965
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
CID 139146451
1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol
CID 136642384
(E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 142812395
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 158183603
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932039

Frequently Asked Questions

What is the IUPAC name of docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate?
The IUPAC name of docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate (CID 135998114) is docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate.
What is the SMILES notation for docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate?
The canonical SMILES for docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1.
What is the InChIKey of docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate?
The InChIKey is XSEJZSDKMCSODP-QNGWXLTQSA-O. The full InChI is InChI=1S/C44H71N5O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-52-43(50)37(3)45-44(51)53-35-49(4)31-29-48(30-32-49)41-38-34-36(2)54-42(38)47-40-28-25-24-27-39(40)46-41/h24-25,27-28,34,37H,5-23,26,29-33,35H2,1-4H3,(H-,45,46,47,51)/p+1/t37-/m0/s1.
What are the key properties of docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate?
docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate has a molecular weight of 767.16 g/mol, XLogP of 11.39, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate is sourced from PubChem (CID 135998114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).