Synonyms
1421697-46-2;(2S)-2-[[[[(1S,2S)-2-Aminocyclohexyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethylbutanamide, 98%, (99% ee);
IUPAC Name
(2S)-2-[[(1S,2S)-2-aminocyclohexyl]carbamothioylamino]-N-benzhydryl-N,3,3-trimethylbutanamide;
Molecular Weight
466.688g/mol
Molecular Formula
C27H38N4OS;
Canonical SMILES
CC(C)(C)C(C(=O)N(C)C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=S)NC3CCCCC3N;
InChI
InChI=1S/C27H38N4OS/c1-27(2,3)24(30-26(33)29-22-18-12-11-17-21(22)28)25(32)31(4)23(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,21-24H,11-12,17-18,28H2,1-4H3,(H2,29,30,33)/t21-,22-,24+/m0/s1;
InChI Key
SBIFZNWYUGRUDF-WPFOTENUSA-N;
Complexity
619
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
3
Exact Mass
466.277g/mol
H-Bond Acceptor
3
H-Bond Donor
3
Heavy Atom Count
33
Monoisotopic Mass
466.277g/mol
Rotatable Bond Count
7
Topological Polar Surface Area
103A^2
