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131449-37-1 | L-Phenylalaninamide, N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophyl-N6-[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-L-lysyl-L-α-aspartyl-Nα-methyl-
CAS No: 131449-37-1 Catalog No: AG000W7W MDL No:
Product Description
Catalog Number:
AG000W7W
Chemical Name:
L-Phenylalaninamide, N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophyl-N6-[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-L-lysyl-L-α-aspartyl-Nα-methyl-
CAS Number:
131449-37-1
Molecular Formula:
C45H55N7O10
Molecular Weight:
853.9591
IUPAC Name:
4-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-[[6-[3-(4-hydroxyphenyl)prop-2-enoylamino]-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C45H55N7O10/c1-45(2,3)62-44(61)51-35(25-30-27-48-33-15-9-8-14-32(30)33)42(59)49-34(16-10-11-23-47-38(54)22-19-28-17-20-31(53)21-18-28)41(58)50-36(26-39(55)56)43(60)52(4)37(40(46)57)24-29-12-6-5-7-13-29/h5-9,12-15,17-22,27,34-37,48,53H,10-11,16,23-26H2,1-4H3,(H2,46,57)(H,47,54)(H,49,59)(H,50,58)(H,51,61)(H,55,56)
InChI Key:
BERNHFOYDVXQGI-UHFFFAOYSA-N
SMILES:
O=C(C=Cc1ccc(cc1)O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
Properties
Complexity:
1560
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
853.401g/mol
Formal Charge:
0
Heavy Atom Count:
62
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
853.974g/mol
Monoisotopic Mass:
853.401g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
262A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
1
XLogP3:
3.9
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