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204450-29-3 | L-Tyrosinamide, L-arginyl-L-lysylglycyl-L-α-aspartyl-L-isoleucyl-L-lysyl-L-seryl-N-(4-nitrophenyl)- (9CI)
CAS No: 204450-29-3 Catalog No: AG0029I0 MDL No:
Product Description
Catalog Number:
AG0029I0
Chemical Name:
L-Tyrosinamide, L-arginyl-L-lysylglycyl-L-α-aspartyl-L-isoleucyl-L-lysyl-L-seryl-N-(4-nitrophenyl)- (9CI)
CAS Number:
204450-29-3
Molecular Formula:
C48H75N15O14
Molecular Weight:
1086.2012
IUPAC Name:
(3S)-3-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C48H75N15O14/c1-3-27(2)40(62-45(73)36(24-39(67)68)57-38(66)25-55-42(70)33(10-4-6-20-49)58-41(69)32(51)9-8-22-54-48(52)53)47(75)59-34(11-5-7-21-50)43(71)61-37(26-64)46(74)60-35(23-28-12-18-31(65)19-13-28)44(72)56-29-14-16-30(17-15-29)63(76)77/h12-19,27,32-37,40,64-65H,3-11,20-26,49-51H2,1-2H3,(H,55,70)(H,56,72)(H,57,66)(H,58,69)(H,59,75)(H,60,74)(H,61,71)(H,62,73)(H,67,68)(H4,52,53,54)/t27-,32-,33-,34-,35-,36-,37-,40-/m0/s1
InChI Key:
LBPQCXYGDVZLBP-HYKDUXJPSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)O)CO)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCCN)CC(=O)O
Properties
Complexity:
1960
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
1085.562g/mol
Formal Charge:
0
Heavy Atom Count:
77
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
16
Isotope Atom Count:
0
Molecular Weight:
1086.219g/mol
Monoisotopic Mass:
1085.562g/mol
Rotatable Bond Count:
35
Topological Polar Surface Area:
499A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.1
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