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(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl

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摘 要: (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl],amino]-N-[[[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-,ylpropanoyl]amino]-3-methylbutanoyl]amino]methyl-hydrazinylphosphoryl],methyl]-3-methylbutanamide,Canonica
[Synonyms]

[Structure]
 (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl

[ Properties Computed from Structure]
Molecular Weight969.200021 [g/mol]
Molecular FormulaC48H69N6O9PS2
XLogP5.7
H-Bond Donor6
H-Bond Acceptor11
Rotatable Bond Count23
Tautomer Count32
Exact Mass968.430506
MonoIsotopic Mass968.430506
Topological Polar Surface Area240
Heavy Atom Count66
Formal Charge0
Complexity1920
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]
amino]-N-[[[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-
ylpropanoyl]amino]-3-methylbutanoyl]amino]methyl-hydrazinylphosphoryl]
methyl]-3-methylbutanamide
Canonical SMILES: CC(C)C(C(=O)NCP(=O)(CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC2=CC=CC=C21)CS(=O)(=
O)C(C)(C)C)NN)NC(=O)C(CC3=CC4=CC=CC=C4C=C3)CS(=O)(=O)C(C)(C)C
Isomeric SMILES: CC(C)[C@@H](C(=O)NCP(=O)(CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=
CC=C21)CS(=O)(=O)C(C)(C)C)NN)NC(=O)[C@@H](CC3=CC4=CC=CC=C4C=C3)CS(=O)(=
O)C(C)(C)C
InChI: InChI=1/C48H69N6O9PS2/c1-31(2)41(52-43(55)38(27-65(60,61)47(5,
6)7)25-33-22-23-34-16-11-12-18-36(34)24-33)45(57)50-29-64(59,
54-49)30-51-46(58)42(32(3)4)53-44(56)39(28-66(62,63)48(8,
9)10)26-37-20-15-19-35-17-13-14-21-40(35)37/h11-24,31-32,38-39,41-42H,
25-30,49H2,1-10H3,(H,50,57)(H,51,58)(H,52,55)(H,53,56)(H,54,59)/t38-,
39+,41-,42-,64u/m0/s1/f/h50-54H

 
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