CID 5281913
PubChem CID
5281913
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
458.5 g/mol
Dates
- Create:2005-06-24
Chemical Structure Depiction
(2S)-2-[[5-[(4-hydroxy-2-methylquinazolin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioic acid
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
IVTVGDXNLFLDRM-HNNXBMFYSA-N
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
C21H22N4O6S
Property Name
Property Value
Reference
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
CONTENTS