2BV

(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid

Created:2013-09-19
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count2
Bond Count54
Aromatic Bond Count6
2D diagram of 2BV
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Chemical Component Summary

Name(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
SynonymsCGP 54626
Systematic Name (OpenEye OEToolkits)cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]phosphinic acid
FormulaC18 H28 Cl2 N O3 P
Molecular Weight408.3
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C
SMILESCACTVS3.385C[CH](NC[CH](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
SMILESOpenEye OEToolkits1.7.6CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O
Canonical SMILESCACTVS3.385 C[C@H](NC[C@H](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O
InChIInChI1.03 InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
InChIKeyInChI1.03 JGGVBBYJRQOPPA-BBRMVZONSA-N

Related Resource References

Resource NameReference
PubChem 197584
ChEMBL CHEMBL1213187