S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride

C25H38Cl2N4O6S3 — CID 11563715

IUPACS-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(CCSC(=O)CN)SC(=O)CN.Cl.Cl
InChIInChI=1S/C25H36N4O6S3.2ClH/c1-29(11-12-35-18-8-6-17(7-9-18)14-20-24(33)28-25(34)38-20)21(30)5-3-2-4-19(37-23(32)16-27)10-13-36-22(31)15-26;;/h6-9,19-20H,2-5,10-16,26-27H2,1H3,(H,28,33,34);2*1H
InChIKeyYGBRXFMUWOBIEF-UHFFFAOYSA-N
MW657.71 g/mol
LogP3.02
Rot. Bonds17

About S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride

S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride (PubChem CID 11563715) has the molecular formula C25H38Cl2N4O6S3 and a molecular weight of 657.71 g/mol. Its IUPAC name is S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride.

Molecular Properties

Compound NameS-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride
PubChem CID11563715
Molecular FormulaC25H38Cl2N4O6S3
Molecular Weight657.71 g/mol
Exact Mass656.13
IUPAC NameS-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(CCSC(=O)CN)SC(=O)CN.Cl.Cl
InChIInChI=1S/C25H36N4O6S3.2ClH/c1-29(11-12-35-18-8-6-17(7-9-18)14-20-24(33)28-25(34)38-20)21(30)5-3-2-4-19(37-23(32)16-27)10-13-36-22(31)15-26;;/h6-9,19-20H,2-5,10-16,26-27H2,1H3,(H,28,33,34);2*1H
InChIKeyYGBRXFMUWOBIEF-UHFFFAOYSA-N
XLogP3.02
TPSA161.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride?
The IUPAC name of S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride (CID 11563715) is S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride.
What is the SMILES notation for S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride?
The canonical SMILES for S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(CCSC(=O)CN)SC(=O)CN.Cl.Cl.
What is the InChIKey of S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride?
The InChIKey is YGBRXFMUWOBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6S3.2ClH/c1-29(11-12-35-18-8-6-17(7-9-18)14-20-24(33)28-25(34)38-20)21(30)5-3-2-4-19(37-23(32)16-27)10-13-36-22(31)15-26;;/h6-9,19-20H,2-5,10-16,26-27H2,1H3,(H,28,33,34);2*1H.
What are the key properties of S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride?
S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride has a molecular weight of 657.71 g/mol, XLogP of 3.02, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;dihydrochloride is sourced from PubChem (CID 11563715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).