Tested in BioAssays: All: 1   Active: 1   
BioActivity Summary: This Compound   with Similar Compounds

Molecular Weight	1117.42848 [g/mol]
Molecular Formula	C62H72N10O6S2
XLogP3-AA	7.7
H-Bond Donor	8
H-Bond Acceptor	10
Rotatable Bond Count	21
Tautomer Count	36
Exact Mass	1116.507771
MonoIsotopic Mass	1116.507771
Topological Polar Surface Area	205
Heavy Atom Count	80
Formal Charge	0
Complexity	1910
Isotope Atom Count	0
Defined Atom StereoCenter Count	6
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (2R,
4S)-2-[(1R)-2-[[4-(dimethylamino)phenyl]methylamino]-2-oxo-1-[(2-
phenylbenzoyl)amino]ethyl]-N-[2-[[(2R,
4S)-2-[(1R)-2-[[4-(dimethylamino)phenyl]methylamino]-2-oxo-1-[(2-
phenylbenzoyl)amino]ethyl]-5,5-dimethyl-1,
3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-1,
3-thiazolidine-4-carboxamide
Canonical SMILES: CC1(C(NC(S1)C(C(=O)NCC2=CC=C(C=C2)N(C)C)NC(=O)C3=CC=CC=C3C4=CC=CC=C4)C(=
O)NCCNC(=O)C5C(SC(N5)C(C(=O)NCC6=CC=C(C=C6)N(C)C)NC(=O)C7=CC=CC=C7C8=CC=
CC=C8)(C)C)C
Isomeric SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=C(C=C2)N(C)C)NC(=O)C3=CC=CC=
C3C4=CC=CC=C4)C(=O)NCCNC(=O)[C@H]5C(S[C@@H](N5)[C@@H](C(=O)NCC6=CC=C(C=
C6)N(C)C)NC(=O)C7=CC=CC=C7C8=CC=CC=C8)(C)C)C
InChI: InChI=1S/C62H72N10O6S2/c1-61(2)51(69-59(79-61)49(55(75)65-37-39-27-31-43
(32-28-39)71(5)6)67-53(73)47-25-17-15-23-45(47)41-19-11-9-12-20-41)57
(77)63-35-36-64-58(78)52-62(3,
4)80-60(70-52)50(56(76)66-38-40-29-33-44(34-30-40)72(7)8)68-54(74)48-26-
18-16-24-46(48)42-21-13-10-14-22-42/h9-34,49-52,59-60,69-70H,35-38H2,
1-8H3,(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t49-,50-,
51+,52+,59-,60-/m1/s1
InChIKey: KCAIPQHHQNOLSV-SYQKYBDCSA-N

CID 454976   

Similar Compounds: 4 Links

Substances: 3 Links

Category: [for same structure substances]