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(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2

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摘 要: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-,yl]amino]-5-oxopentanoic acid;,7-[(1R,,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid,Canonical SMILES: CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O.C(CC(=O)NC(
[Synonyms]

[Structure]
 (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2

[ Properties Computed from Structure]
Molecular Weight643.78916 [g/mol]
Molecular FormulaC30H49N3O10S
XLogP-0.465
H-Bond Donor7
H-Bond Acceptor11
Rotatable Bond Count22
Tautomer Count28
Exact Mass643.313865
MonoIsotopic Mass643.313865
Topological Polar Surface Area233
Heavy Atom Count44
Formal Charge0
Complexity828
Isotope Atom Count0
Defined Atom StereoCenter Count5
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-
yl]amino]-5-oxopentanoic acid;
7-[(1R,
2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid
Canonical SMILES: CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O.C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)
O)N
Isomeric SMILES: CCCCC[C@@H](C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O.C(CC(=O)N[C@@H](CS)C
(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI: InChI=1/C20H32O4.C10H17N3O6S/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18
(16)10-7-4-5-8-11-20(23)24;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8
(15)16/h12-18,21H,2-11H2,1H3,(H,23,24);5-6,20H,1-4,11H2,(H,12,17)(H,13,
14)(H,15,16)(H,18,19)/t16-,17-,18+;5-,6-/m00/s1/f/h23H;12-13,15,18H

 
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