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127627-57-0

127627-57-0 | L-Leucinamide, L-histidyl-L-lysyl-L-threonyl-L-α-aspartyl-L-alanyl-L-phenylalanyl-L-valyl-2-methylalanyl-L-leucyl- (9CI)

CAS No: 127627-57-0 Catalog No: AG000X91 MDL No:

Product Description

Catalog Number:
AG000X91
Chemical Name:
L-Leucinamide, L-histidyl-L-lysyl-L-threonyl-L-α-aspartyl-L-alanyl-L-phenylalanyl-L-valyl-2-methylalanyl-L-leucyl- (9CI)
CAS Number:
127627-57-0
Molecular Formula:
C53H86N14O13
Molecular Weight:
1127.3359
IUPAC Name:
(3S)-3-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C53H86N14O13/c1-27(2)20-36(62-47(75)37(21-28(3)4)64-52(80)53(9,10)56)49(77)67-50(78)41(29(5)6)65-48(76)38(22-32-16-12-11-13-17-32)61-43(71)30(7)59-46(74)39(24-40(69)70)63-51(79)42(31(8)68)66-45(73)35(18-14-15-19-54)60-44(72)34(55)23-33-25-57-26-58-33/h11-13,16-17,25-31,34-39,41-42,68H,14-15,18-24,54-56H2,1-10H3,(H,57,58)(H,59,74)(H,60,72)(H,61,71)(H,62,75)(H,63,79)(H,64,80)(H,65,76)(H,66,73)(H,69,70)(H,67,77,78)/t30-,31+,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1
InChI Key:
OESNOXDYPOQXIK-FPZIQTPSSA-N
SMILES:
NCCCC[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)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)(C)C)C(C)C)Cc1ccccc1)C)CC(=O)O)[C@H](O)C)NC(=O)[C@H](Cc1nc[nH]c1)N

Properties

Complexity:
2110  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
10  
Defined Bond Stereocenter Count:
0
Exact Mass:
1126.65g/mol
Formal Charge:
0
Heavy Atom Count:
80  
Hydrogen Bond Acceptor Count:
17  
Hydrogen Bond Donor Count:
15  
Isotope Atom Count:
0
Molecular Weight:
1127.356g/mol
Monoisotopic Mass:
1126.65g/mol
Rotatable Bond Count:
34  
Topological Polar Surface Area:
443A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6  

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