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CID 5281913

PubChem CID
5281913
Structure
CID 5281913_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
458.5 g/mol
Dates
  • Create:
    2005-06-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5281913.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[5-[(4-hydroxy-2-methylquinazolin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioic acid

2.1.2 InChI

InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1

2.1.3 InChIKey

IVTVGDXNLFLDRM-HNNXBMFYSA-N

2.1.4 SMILES

CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=N1)O

2.2 Molecular Formula

C21H22N4O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
458.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
458.12600561 g/mol
Property Name
Monoisotopic Mass
Property Value
458.12600561 g/mol
Property Name
Topological Polar Surface Area
Property Value
181 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
697
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS