Cistinexine

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

CAS: 86042-50-4

Molecular Formula	`C50H60Br4N6O6S2`
Molecular Weight	1224.8 g/mol
LogP	11.3
Topological Polar Surface Area	192.0 A2
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	10
Rotatable Bonds	23
Exact Mass	1224.0708
Heavy Atoms	68
Complexity	1430.0

Chemical Identifiers

CAS Number	86042-50-4
SMILES	`CN(CC1=C(C(=CC(=C1)Br)Br)NC(=O)C(CSSCC(C(=O)NC2=C(C=C(C=C2Br)Br)CN(C)C3CCCCC3)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)C6CCCCC6`
InChIKey	`UVOSLKVETODLTR-CXNSMIOJSA-N`

📖 Product Overview

Cistinexine (CAS: 86042-50-4) is a chemical compound with molecular formula C50H60Br4N6O6S2 and molecular weight 1224.8 g/mol. Its IUPAC systematic name is 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. LogP 11.3 Topological Polar Surface Area 192.0 A2 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 10 Rotatable Bonds 23 Exact Mass 1224.0708 Heavy Atoms 68 Complexity 1430.0 InChI Key: UVOSLKVETODLTR-CXNSMIOJSA-N. SMILES: CN(CC1=C(C(=CC(=C1)Br)Br)NC(=O)C(CSSCC(C(=O)NC2=C(C=C(C=C2Br)Br)CN(C)C3CCCCC3)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)C6CCCCC6.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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