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119975-64-3 | L-α-Asparagine, L-tyrosyl-D-methionyl-L-phenylalanyl-L-histidyl-L-leucyl-L-methionyl-
CAS No: 119975-64-3 Catalog No: AG000PWR MDL No:
Product Description
Catalog Number:
AG000PWR
Chemical Name:
L-α-Asparagine, L-tyrosyl-D-methionyl-L-phenylalanyl-L-histidyl-L-leucyl-L-methionyl-
CAS Number:
119975-64-3
Molecular Formula:
C44H62N10O10S2
Molecular Weight:
955.1541
IUPAC Name:
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1
InChI Key:
BHSURCCZOBVHJJ-NWOHMYAQSA-N
SMILES:
CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)CCSC)CC(C)C)Cc1nc[nH]c1)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N
Properties
Complexity:
1600
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
954.409g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
955.16g/mol
Monoisotopic Mass:
954.409g/mol
Rotatable Bond Count:
29
Topological Polar Surface Area:
381A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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