tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate

C162H302N8O20S8 — CID 171467725

IUPACtridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCN(CCSSCCNC(=O)c1cc(C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)c(C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)cc1C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C162H302N8O20S8/c1-9-17-25-33-41-49-57-64-72-80-88-96-104-136-190-158(178)112-124-167(117-105-151(171)183-129-97-89-81-73-65-56-48-40-32-24-16-8)125-141-195-191-137-113-163-159(179)147-145-149(161(181)165-115-139-193-197-143-127-169(120-108-154(174)186-132-100-92-84-76-68-60-52-44-36-28-20-12-4)121-109-155(175)187-133-101-93-85-77-69-61-53-45-37-29-21-13-5)150(162(182)166-116-140-194-198-144-128-170(122-110-156(176)188-134-102-94-86-78-70-62-54-46-38-30-22-14-6)123-111-157(177)189-135-103-95-87-79-71-63-55-47-39-31-23-15-7)146-148(147)160(180)164-114-138-192-196-142-126-168(118-106-152(172)184-130-98-90-82-74-66-58-50-42-34-26-18-10-2)119-107-153(173)185-131-99-91-83-75-67-59-51-43-35-27-19-11-3/h145-146H,9-144H2,1-8H3,(H,163,179)(H,164,180)(H,165,181)(H,166,182)
InChIKeyMVMURVYSEHMQRH-UHFFFAOYSA-N
MW2938.77 g/mol
LogP44.41
Rot. Bonds160

About tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate

tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate (PubChem CID 171467725) has the molecular formula C162H302N8O20S8 and a molecular weight of 2938.77 g/mol. Its IUPAC name is tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate.

Molecular Properties

Compound Nametridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate
PubChem CID171467725
Molecular FormulaC162H302N8O20S8
Molecular Weight2938.77 g/mol
Exact Mass2936.06
IUPAC Nametridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCN(CCSSCCNC(=O)c1cc(C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)c(C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)cc1C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C162H302N8O20S8/c1-9-17-25-33-41-49-57-64-72-80-88-96-104-136-190-158(178)112-124-167(117-105-151(171)183-129-97-89-81-73-65-56-48-40-32-24-16-8)125-141-195-191-137-113-163-159(179)147-145-149(161(181)165-115-139-193-197-143-127-169(120-108-154(174)186-132-100-92-84-76-68-60-52-44-36-28-20-12-4)121-109-155(175)187-133-101-93-85-77-69-61-53-45-37-29-21-13-5)150(162(182)166-116-140-194-198-144-128-170(122-110-156(176)188-134-102-94-86-78-70-62-54-46-38-30-22-14-6)123-111-157(177)189-135-103-95-87-79-71-63-55-47-39-31-23-15-7)146-148(147)160(180)164-114-138-192-196-142-126-168(118-106-152(172)184-130-98-90-82-74-66-58-50-42-34-26-18-10-2)119-107-153(173)185-131-99-91-83-75-67-59-51-43-35-27-19-11-3/h145-146H,9-144H2,1-8H3,(H,163,179)(H,164,180)(H,165,181)(H,166,182)
InChIKeyMVMURVYSEHMQRH-UHFFFAOYSA-N
XLogP44.41
TPSA339.76 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds160
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002938.77
LogP ≤ 544.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate with MolForge

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Related Compounds

tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 171492329
2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate
CID 174289529
2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate
CID 174289597
hexyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710225
dodecyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710231
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
decyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716594
dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate
CID 171467661
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388

Frequently Asked Questions

What is the IUPAC name of tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate?
The IUPAC name of tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate (CID 171467725) is tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate.
What is the SMILES notation for tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate?
The canonical SMILES for tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate is CCCCCCCCCCCCCCCOC(=O)CCN(CCSSCCNC(=O)c1cc(C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)c(C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)cc1C(=O)NCCSSCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate?
The InChIKey is MVMURVYSEHMQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H302N8O20S8/c1-9-17-25-33-41-49-57-64-72-80-88-96-104-136-190-158(178)112-124-167(117-105-151(171)183-129-97-89-81-73-65-56-48-40-32-24-16-8)125-141-195-191-137-113-163-159(179)147-145-149(161(181)165-115-139-193-197-143-127-169(120-108-154(174)186-132-100-92-84-76-68-60-52-44-36-28-20-12-4)121-109-155(175)187-133-101-93-85-77-69-61-53-45-37-29-21-13-5)150(162(182)166-116-140-194-198-144-128-170(122-110-156(176)188-134-102-94-86-78-70-62-54-46-38-30-22-14-6)123-111-157(177)189-135-103-95-87-79-71-63-55-47-39-31-23-15-7)146-148(147)160(180)164-114-138-192-196-142-126-168(118-106-152(172)184-130-98-90-82-74-66-58-50-42-34-26-18-10-2)119-107-153(173)185-131-99-91-83-75-67-59-51-43-35-27-19-11-3/h145-146H,9-144H2,1-8H3,(H,163,179)(H,164,180)(H,165,181)(H,166,182).
What are the key properties of tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate?
tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate has a molecular weight of 2938.77 g/mol, XLogP of 44.41, 160 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate is sourced from PubChem (CID 171467725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).