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825612-47-3 | L-Isoleucine, L-cysteinylglycylglycyl-L-alanyl-L-arginyl-
CAS No: 825612-47-3 Catalog No: AG005DX9 MDL No:
Product Description
Catalog Number:
AG005DX9
Chemical Name:
L-Isoleucine, L-cysteinylglycylglycyl-L-alanyl-L-arginyl-
CAS Number:
825612-47-3
Molecular Formula:
C22H41N9O7S
Molecular Weight:
575.6820
IUPAC Name:
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
InChI:
InChI=1S/C22H41N9O7S/c1-4-11(2)17(21(37)38)31-20(36)14(6-5-7-26-22(24)25)30-18(34)12(3)29-16(33)9-27-15(32)8-28-19(35)13(23)10-39/h11-14,17,39H,4-10,23H2,1-3H3,(H,27,32)(H,28,35)(H,29,33)(H,30,34)(H,31,36)(H,37,38)(H4,24,25,26)/t11-,12-,13-,14-,17-/m0/s1
InChI Key:
FACYNOSYZWZBLR-DEEHTKSCSA-N
SMILES:
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CS)N)C)CCCNC(=N)N)C
Properties
Complexity:
899
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
575.285g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
575.686g/mol
Monoisotopic Mass:
575.285g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
274A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5
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