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Lysine Sulfonamide 14h,AIDS188987,AIDS-188987,N1-{(5S)-5-[[(4-aminophe

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摘 要:Lysine Sulfonamide 14h,AIDS188987,AIDS-188987,N1-{(5S)-5-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-6-hydroxyhexyl}-N2-(4-nitrobenzyl)-N2-phenylglycinamide, N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-,hydroxyhexyl]-2-[(4-nitrophenyl)
[Synonyms]
Lysine Sulfonamide 14h
AIDS188987
AIDS-188987
N1-{(5S)-5-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-6-hydroxyhexyl}-N2-(4-nitrobenzyl)-N2-phenylglycinamide

[Structure]
Lysine Sulfonamide 14h,AIDS188987,AIDS-188987,N1-{(5S)-5-[[(4-aminophe

[ Properties Computed from Structure]
Molecular Weight611.75214 [g/mol]
Molecular FormulaC31H41N5O6S
XLogP4.1
H-Bond Donor3
H-Bond Acceptor9
Rotatable Bond Count16
Tautomer Count2
Exact Mass611.277755
MonoIsotopic Mass611.277755
Topological Polar Surface Area159
Heavy Atom Count43
Formal Charge0
Complexity933
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-
hydroxyhexyl]-2-[(4-nitrophenyl)methyl-phenylamino]acetamide
Canonical SMILES: CC(C)CN(C(CCCCNC(=O)CN(CC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2)CO)S(=O)(=
O)C3=CC=C(C=C3)N
Isomeric SMILES: CC(C)CN([C@@H](CCCCNC(=O)CN(CC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2)CO)S
(=O)(=O)C3=CC=C(C=C3)N
InChI: InChI=1/C31H41N5O6S/c1-24(2)20-35(43(41,
42)30-17-13-26(32)14-18-30)29(23-37)10-6-7-19-33-31(38)22-34(27-8-4-3-5-
9-27)21-25-11-15-28(16-12-25)36(39)40/h3-5,8-9,11-18,24,29,37H,6-7,10,
19-23,32H2,1-2H3,(H,33,38)/t29-/m0/s1/f/h33H

 
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