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305366-94-3 | Benzoic acid, 3-[[[[(3S)-2,3,4,5-tetrahydro-1-[2-[(1-methylethyl)phenylamino]-2-oxoethyl]-2,4-dioxo-5-phenyl-1H-1,5-benzodiazepin-3-yl]amino]carbonyl]amino]-, 1,1-dimethylethyl ester
CAS No: 305366-94-3 Catalog No: AG0030GX MDL No:
Product Description
Catalog Number:
AG0030GX
Chemical Name:
Benzoic acid, 3-[[[[(3S)-2,3,4,5-tetrahydro-1-[2-[(1-methylethyl)phenylamino]-2-oxoethyl]-2,4-dioxo-5-phenyl-1H-1,5-benzodiazepin-3-yl]amino]carbonyl]amino]-, 1,1-dimethylethyl ester
CAS Number:
305366-94-3
Molecular Formula:
C38H39N5O6
Molecular Weight:
661.7462
IUPAC Name:
tert-butyl 3-[[(3S)-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
InChI:
InChI=1S/C38H39N5O6/c1-25(2)42(28-17-8-6-9-18-28)32(44)24-41-30-21-12-13-22-31(30)43(29-19-10-7-11-20-29)35(46)33(34(41)45)40-37(48)39-27-16-14-15-26(23-27)36(47)49-38(3,4)5/h6-23,25,33H,24H2,1-5H3,(H2,39,40,48)/t33-/m0/s1
InChI Key:
KFHPZVPKMRRVPJ-XIFFEERXSA-N
SMILES:
O=C(N[C@@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC(=O)N(c1ccccc1)C(C)C)cccc2)Nc1cccc(c1)C(=O)OC(C)(C)C
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
661.29g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
661.759g/mol
Monoisotopic Mass:
661.29g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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