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139987-54-5

139987-54-5 | (2S)-2-[5-[[(1,2-Dihydro-3-methyl-1-oxobenzo[f]quinazolin-9-yl)methyl]amino]-1,3-dihydro-1-oxo-2H-isoindol-2-yl]pentanedioic acid

CAS No: 139987-54-5 Catalog No: AG0038AF MDL No:

Product Description

Catalog Number:
AG0038AF
Chemical Name:
(2S)-2-[5-[[(1,2-Dihydro-3-methyl-1-oxobenzo[f]quinazolin-9-yl)methyl]amino]-1,3-dihydro-1-oxo-2H-isoindol-2-yl]pentanedioic acid
CAS Number:
139987-54-5
Molecular Formula:
C27H24N4O6
Molecular Weight:
500.5027
IUPAC Name:
(2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
InChI:
InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
InChI Key:
BRVFNEZMTRVUGW-QFIPXVFZSA-N
SMILES:
OC(=O)CC[C@H](N1Cc2c(C1=O)ccc(c2)NCc1ccc2c(c1)c1c(cc2)nc([nH]c1=O)C)C(=O)O
UNII:
ON177ZCE7M

Properties

Complexity:
969  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
500.17g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
500.511g/mol
Monoisotopic Mass:
500.17g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  

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