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ZINC00931048 methyl,4-[[(1S)-2-(cyclohexylamino)-1-furan-2-yl-2-oxoeth

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摘 要:ZINC00931048 methyl,4-[[(1S)-2-(cyclohexylamino)-1-furan-2-yl-2-oxoethyl]-[(2R)-2,,3-dihydro-1,4-benzodioxine-2-carbonyl]amino]benzoate,Canonical SMILES: COC(=O)C1=CC=C(C=C1)N(C(C2=CC=CO2)C(=O)NC3CCCCC3)C(=O)C4COC5=CC=CC=C5O4,Isomeric SMILES: COC(=O)
[Synonyms]
ZINC00931048
[Structure]
ZINC00931048 methyl,4-[[(1S)-2-(cyclohexylamino)-1-furan-2-yl-2-oxoeth

[ Properties Computed from Structure]
Molecular Weight518.5577 [g/mol]
Molecular FormulaC29H30N2O7
XLogP3.8
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass518.205301
MonoIsotopic Mass518.205301
Topological Polar Surface Area107
Heavy Atom Count38
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
4-[[(1S)-2-(cyclohexylamino)-1-furan-2-yl-2-oxoethyl]-[(2R)-2,
3-dihydro-1,4-benzodioxine-2-carbonyl]amino]benzoate
Canonical SMILES: COC(=O)C1=CC=C(C=C1)N(C(C2=CC=CO2)C(=O)NC3CCCCC3)C(=O)C4COC5=CC=CC=C5O4
Isomeric SMILES: COC(=O)C1=CC=C(C=C1)N([C@@H](C2=CC=CO2)C(=O)NC3CCCCC3)C(=O)[C@H]4COC5=
CC=CC=C5O4
InChI: InChI=1/C29H30N2O7/c1-35-29(34)19-13-15-21(16-14-19)31(28(33)25-18-37-
22-10-5-6-11-23(22)38-25)26(24-12-7-17-36-24)27(32)30-20-8-3-2-4-9-20/
h5-7,10-17,20,25-26H,2-4,8-9,18H2,1H3,(H,30,32)/t25-,26+/m1/s1/f/h30H

 
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