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2-[[(2S)-1-[[2-amino-3-[(6-hydroxy1,2,3,,4-tetrahydroisoquinoline-3-c

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摘 要: 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy1,2,3,,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[[5-(2,,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-,methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl),propanoi
[Synonyms]

[Structure]
 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy1,2,3,,4-tetrahydroisoquinoline-3-c

[ Properties Computed from Structure]
Molecular Weight852.90982 [g/mol]
Molecular FormulaC39H48N8O12S
XLogP-2.1
H-Bond Donor9
H-Bond Acceptor14
Rotatable Bond Count15
Tautomer Count666
Exact Mass852.31124
MonoIsotopic Mass852.31124
Topological Polar Surface Area294
Heavy Atom Count60
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count6
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy1,2,3,
4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[[5-(2,
4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-
methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)
propanoic acid
Canonical SMILES: CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)C(CCSC)NC(=O)NC(CC3=CC(=
CC=C3)O)C(=O)O)N)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O
Isomeric SMILES: CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)[C@H](CCSC)NC(=O)NC(CC3=
CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O
InChI: InChI=1/C39H48N8O12S/c1-20(45(2)33(52)28-16-23-15-25(49)8-7-22(23)18-41-
28)32(40)35(54)47(19-26-17-30(50)36(59-26)46-11-9-31(51)44-39(46)58)34
(53)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-9,
11,13,15,19-20,27-30,32,36,41,48-50H,10,12,14,16-18,40H2,1-3H3,(H,55,
56)(H2,42,43,57)(H,44,51,58)/t20u,27-,28u,29?,30?,32?,
36?/m0/s1/f/h42-44,55H

 
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