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1421697-46-2 | Butanamide, 2-[[[[(1S,2S)-2-aminocyclohexyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethyl-, (2S)-
CAS No: 1421697-46-2 Catalog No: AG001HVW MDL No:
Product Description
Catalog Number:
AG001HVW
Chemical Name:
Butanamide, 2-[[[[(1S,2S)-2-aminocyclohexyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethyl-, (2S)-
CAS Number:
1421697-46-2
Molecular Formula:
C27H38N4OS
Molecular Weight:
466.6818
IUPAC Name:
(2S)-2-[[(1S,2S)-2-aminocyclohexyl]carbamothioylamino]-N-benzhydryl-N,3,3-trimethylbutanamide
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
SMILES:
S=C(N[C@@H](C(C)(C)C)C(=O)N(C(c1ccccc1)c1ccccc1)C)N[C@H]1CCCC[C@@H]1N
Properties
Complexity:
619
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
466.277g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
466.688g/mol
Monoisotopic Mass:
466.277g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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