1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)

C24H44N4O6S2 — CID 123228828

IUPAC1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)
SMILESCCC(=O)NC(CSC(=O)CCC(=O)SCC(NC(=O)CC)C(O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C24H44N4O6S2/c1-7-19(29)25-17(23(33)27(9-3)10-4)15-35-21(31)13-14-22(32)36-16-18(26-20(30)8-2)24(34)28(11-5)12-6/h17-18,23,33H,7-16H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyVKEFRQQIWZDAPG-UHFFFAOYSA-N
MW548.77 g/mol
LogP1.60
Rot. Bonds18

About 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)

1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate) (PubChem CID 123228828) has the molecular formula C24H44N4O6S2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate).

Molecular Properties

Compound Name1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)
PubChem CID123228828
Molecular FormulaC24H44N4O6S2
Molecular Weight548.77 g/mol
Exact Mass548.27
IUPAC Name1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)
SMILESCCC(=O)NC(CSC(=O)CCC(=O)SCC(NC(=O)CC)C(O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C24H44N4O6S2/c1-7-19(29)25-17(23(33)27(9-3)10-4)15-35-21(31)13-14-22(32)36-16-18(26-20(30)8-2)24(34)28(11-5)12-6/h17-18,23,33H,7-16H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyVKEFRQQIWZDAPG-UHFFFAOYSA-N
XLogP1.60
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.77
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate
CID 129026057
(2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate
CID 158453701
N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 140903412
18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide
CID 139721151
methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
CID 531529
N,N-diethyl-2-(1-methylsulfanylpropan-2-ylamino)propanamide
CID 115639005
3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62851345
2-(3-chloropropanoylamino)-N,N-diethylpropanamide
CID 43696191
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
3-ethylsulfanyl-2-(propanoylamino)propanoic acid
CID 87754591
N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 89011469
N,N-diethyl-2-hydroxy-3-methylselanylpropanamide
CID 141469545

Frequently Asked Questions

What is the IUPAC name of 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)?
The IUPAC name of 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate) (CID 123228828) is 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate).
What is the SMILES notation for 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)?
The canonical SMILES for 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate) is CCC(=O)NC(CSC(=O)CCC(=O)SCC(NC(=O)CC)C(O)N(CC)CC)C(=O)N(CC)CC.
What is the InChIKey of 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)?
The InChIKey is VKEFRQQIWZDAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O6S2/c1-7-19(29)25-17(23(33)27(9-3)10-4)15-35-21(31)13-14-22(32)36-16-18(26-20(30)8-2)24(34)28(11-5)12-6/h17-18,23,33H,7-16H2,1-6H3,(H,25,29)(H,26,30).
What are the key properties of 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)?
1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate) has a molecular weight of 548.77 g/mol, XLogP of 1.60, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate) is sourced from PubChem (CID 123228828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).