chempirical

Birinapant

C42H56F2N8O6CAS 1260251-31-7806.96 g/mol

Open in Covalent MOL file
ONHNFNHFNONHOHNOHOHHNOHN
AlcoholAmideAryl halideSecondary amine

Properties

Molecular formula
C42H56F2N8O6
Molar mass
806.96 g/mol
Exact mass
806.4291 Da
logP
2.61Crippen estimate
Polar surface area
194.9 Ų
H-bond donors / acceptors
8 / 8
Rotatable bonds
15
Stereocentres
S, S, R, R, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1260251-31-7
SMILES
CC[C@@H](C(=O)N1C[C@H](C[C@H]1CC2=C(NC3=C2C=CC(=C3)F)C4=C(C5=C(N4)C=C(C=C5)F)C[C@@H]6C[C@@H](CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC)O)O)NC(=O)[C@H](C)NC
InChIKey
PKWRMUKBEYJEIX-DXXQBUJASA-N
InChI
InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Birinapant

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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