Basic information
- CAS
86042-50-4- Standard SMILES
CN(Cc1cc(Br)cc(Br)c1NC(=O)[C@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1c(Br)cc(Br)cc1CN(C)C1CCCCC1)NC(=O)OCc1ccccc1)C1CCCCC1- InChIKey
UVOSLKVETODLTR-CXNSMIOJSA-N- Molecular formula
- C50H60Br4N6O6S2
- Average molar mass
- 1,224.8 g/mol
- Monoisotopic mass
- 1,220.07493
Overview
Cistinexine is a small molecule drug. Cistinexine has a monoisotopic molecular weight of 1220.07 Da.
Names & identifiers
- Preferred name
- Cistinexine
- IUPAC
- benzyl N-[(2R)-1-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-[[(2R)-3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
- English name
- benzyl N-[(1R)-1-[[2,4-dibromo-6-[(cyclohexyl-methyl-amino)methyl]phenyl]carbamoyl]-2-[(2R)-2-[[2,4-dibromo-6-[(cyclohexyl-methyl-amino)methyl]phenyl]carbamoyl]-2-phenylmethoxycarbonylamino-ethyl]disulfanyl-ethyl]carbamate
- Molecular formula
- C50H60Br4N6O6S2
- Molecular weight
- 1224.8
Names & synonyms
CistinexineCistinexinaCistinexinum86042-50-462VR67FK8EDTXSID50235360N,N'-Bis(benzyloxycarbonyl)cystine-bis(2,4-dibromo-6-(N-cyclohexyl-N-methyl)aminomethyl)anilide dihydrochlorideRefChem:126494DTXCID50157851Rec-15-1884-2Cistinexine [INN]Cistinexinum [Latin]
Show more names
Dibenzyl ((2R,2'R)-disulfanediylbis(1-((2,4-dibromo-6-((cyclohexyl(methyl)amino)methyl)phenyl)amino)-1-oxopropane-3,2-diyl))dicarbamatebenzyl N-[(1R)-1-[[2,4-dibromo-6-[(cyclohexyl-methyl-amino)methyl]phenyl]carbamoyl]-2-[(2R)-2-[[2,4-dibromo-6-[(cyclohexyl-methyl-amino)methyl]phenyl]carbamoyl]-2-phenylmethoxycarbonylamino-ethyl]disulfanyl-ethyl]carbamate
Cistinexina [Spanish]2-Oxa-7,8-dithia-4,11-diazadodecan-12-oic acid, 5,10-bis(((2,4-dibromo-6-((cyclohexylmethylamino)methyl)phenyl)amino)carbonyl)-3-oxo-1-phenyl-, phenylmethyl ester, (R-(R*,R*))-UNII-62VR67FK8E2-Oxa-7,8-dithia-4,11-diazadodecan-12-oic acid, 5,10-bis[[[2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenyl]amino]carbonyl]-3-oxo-1-phenyl-, phenylmethyl ester, [R-(R*,R*)]-CISTINEXINE [MART.]N,N'-Bisbenzilossicarbonilcistin-bis(2,4-dibromo-6-(N-cicloesil-N-metil)aminometil)anilideN,N'-Di(benzyloxycarbonyl)cysteine di(4,6-dibromo-2-(N-cyclohexyl-N-methylaminomethyl)anilide)SCHEMBL636625
Properties
Computed structural properties
- XLogP
- 11.3
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 23
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,430
Physicochemical properties
- Boiling point
- 1106.766 · 1106.766±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.593 · 1.593±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.141 · 10.141±0.46(predicted)
- FDA UNII
- 62 VR67FK8E · 62VR67FK8E
Chemistry & industry
Suppliers1 total
济南睿思医药技术有限公司0531-0531-69900633 19963472814 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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