S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate

C26H52N2O6S2 — CID 170393017

IUPACS-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate
SMILESCC(O)CN(CCCCC(=O)SC(C)C(C)SC(=O)CCCCN(CC(C)O)CC(C)O)CC(C)O
InChIInChI=1S/C26H52N2O6S2/c1-19(29)15-27(16-20(2)30)13-9-7-11-25(33)35-23(5)24(6)36-26(34)12-8-10-14-28(17-21(3)31)18-22(4)32/h19-24,29-32H,7-18H2,1-6H3
InChIKeyFUBJYDBSOVYSAS-UHFFFAOYSA-N
MW552.84 g/mol
LogP2.75
Rot. Bonds21

About S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate

S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate (PubChem CID 170393017) has the molecular formula C26H52N2O6S2 and a molecular weight of 552.84 g/mol. Its IUPAC name is S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate.

Molecular Properties

Compound NameS-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate
PubChem CID170393017
Molecular FormulaC26H52N2O6S2
Molecular Weight552.84 g/mol
Exact Mass552.33
IUPAC NameS-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate
SMILESCC(O)CN(CCCCC(=O)SC(C)C(C)SC(=O)CCCCN(CC(C)O)CC(C)O)CC(C)O
InChIInChI=1S/C26H52N2O6S2/c1-19(29)15-27(16-20(2)30)13-9-7-11-25(33)35-23(5)24(6)36-26(34)12-8-10-14-28(17-21(3)31)18-22(4)32/h19-24,29-32H,7-18H2,1-6H3
InChIKeyFUBJYDBSOVYSAS-UHFFFAOYSA-N
XLogP2.75
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.84
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
1-[3-(dimethylamino)propyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 87581413
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
4-[bis(2-hydroxypropyl)amino]butyl acetate
CID 172710153
1-[3-[bis(2-methylpropyl)amino]propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19889997
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
1-[3-(didecylamino)propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19890026
1-aminopropan-2-ol;1-[bis[3-(dimethylamino)propyl]amino]propan-2-ol
CID 174950006
1-[3-[di(propan-2-yl)amino]propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19889984
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
3-[2-hydroxypropyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330163
3-[2-hydroxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328936

Frequently Asked Questions

What is the IUPAC name of S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate?
The IUPAC name of S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate (CID 170393017) is S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate.
What is the SMILES notation for S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate?
The canonical SMILES for S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate is CC(O)CN(CCCCC(=O)SC(C)C(C)SC(=O)CCCCN(CC(C)O)CC(C)O)CC(C)O.
What is the InChIKey of S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate?
The InChIKey is FUBJYDBSOVYSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O6S2/c1-19(29)15-27(16-20(2)30)13-9-7-11-25(33)35-23(5)24(6)36-26(34)12-8-10-14-28(17-21(3)31)18-22(4)32/h19-24,29-32H,7-18H2,1-6H3.
What are the key properties of S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate?
S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate has a molecular weight of 552.84 g/mol, XLogP of 2.75, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate is sourced from PubChem (CID 170393017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).