birinapant

birinapant

CAS: 1260251-31-7

Formula: C42H56F2N8O6

SMILES: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1CC1=C(NC2=CC(F)=CC=C12)C1=C(C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)C2=CC=C(F)C=C2N1

IUPAC: (2S)-N-[(2S)-1-[(2R,4S)-2-[(6,6'-difluoro-3'-{[(2R,4S)-4-hydroxy-1-[(2S)-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}-1H,1'H-[2,2'-biindol]-3-yl)methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

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,

Composition: C (62.51%), H (7.00%), F (4.71%), N (13.89%), O (11.90%)

Molar Mass: 806.957

Atom Count: 114

Heavy Atom Count: 58

Properties

Properties

Common Names	birinapant
Aromatic Ring Count	4
Asymmetric Atom Count	8
Exact Mass	806.429087881
Formal Charge	0
FSP3	0.52
Hetero Ring Count	4
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	8
InChIKey	PKWRMUKBEYJEIX-DXXQBUJASA-N
Lipinski's Rule of Five
Molar Refractivity	214.65
Topological Polar Surface Area	194.92
Polarizability	86.53
Ring Count	6
Rotatable Bond Count	15

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