3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid

C40H80N4O4S2 — CID 118643418

IUPAC3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid
SMILESCCCCCCCCCCCSCCCN(CCCN1CCN(CCCN(CCCSCCCCCCCCCCC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C40H80N4O4S2/c1-3-5-7-9-11-13-15-17-19-35-49-37-23-29-43(39(45)46)27-21-25-41-31-33-42(34-32-41)26-22-28-44(40(47)48)30-24-38-50-36-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyURTZFLJKAMWXFD-UHFFFAOYSA-N
MW745.24 g/mol
LogP10.65
Rot. Bonds36

About 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid

3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid (PubChem CID 118643418) has the molecular formula C40H80N4O4S2 and a molecular weight of 745.24 g/mol. Its IUPAC name is 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid.

Molecular Properties

Compound Name3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid
PubChem CID118643418
Molecular FormulaC40H80N4O4S2
Molecular Weight745.24 g/mol
Exact Mass744.56
IUPAC Name3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid
SMILESCCCCCCCCCCCSCCCN(CCCN1CCN(CCCN(CCCSCCCCCCCCCCC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C40H80N4O4S2/c1-3-5-7-9-11-13-15-17-19-35-49-37-23-29-43(39(45)46)27-21-25-41-31-33-42(34-32-41)26-22-28-44(40(47)48)30-24-38-50-36-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyURTZFLJKAMWXFD-UHFFFAOYSA-N
XLogP10.65
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.24
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid with MolForge

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Related Compounds

hexyl(octadecyl)carbamic acid
CID 87702094
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate
CID 176807946
1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea
CID 157323774
4-octylpiperazine-1-carboxylic acid
CID 22047855
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
acetic acid;1-dodecylpyrrolidine
CID 175583827
1-[2-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl-[3-(4-methylpiperazin-1-yl)propyl]amino]ethylsulfanyl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080509
(4-nonylpiperazin-1-yl)methanol
CID 574800
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
1-ethyl-4-undecylpiperazine
CID 21399231

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid?
The IUPAC name of 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid (CID 118643418) is 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid.
What is the SMILES notation for 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid?
The canonical SMILES for 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid is CCCCCCCCCCCSCCCN(CCCN1CCN(CCCN(CCCSCCCCCCCCCCC)C(=O)O)CC1)C(=O)O.
What is the InChIKey of 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid?
The InChIKey is URTZFLJKAMWXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N4O4S2/c1-3-5-7-9-11-13-15-17-19-35-49-37-23-29-43(39(45)46)27-21-25-41-31-33-42(34-32-41)26-22-28-44(40(47)48)30-24-38-50-36-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid?
3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid has a molecular weight of 745.24 g/mol, XLogP of 10.65, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid is sourced from PubChem (CID 118643418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).