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876017-74-2 | L-Aspartic acid, L-alanyl-L-cysteinyl-L-leucyl-L-glutaminyl-L-valyl-
CAS No: 876017-74-2 Catalog No: AG004I37 MDL No:
Product Description
Catalog Number:
AG004I37
Chemical Name:
L-Aspartic acid, L-alanyl-L-cysteinyl-L-leucyl-L-glutaminyl-L-valyl-
CAS Number:
876017-74-2
Molecular Formula:
C26H45N7O10S
Molecular Weight:
647.7414
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
InChI:
InChI=1S/C26H45N7O10S/c1-11(2)8-15(30-24(40)17(10-44)32-21(37)13(5)27)23(39)29-14(6-7-18(28)34)22(38)33-20(12(3)4)25(41)31-16(26(42)43)9-19(35)36/h11-17,20,44H,6-10,27H2,1-5H3,(H2,28,34)(H,29,39)(H,30,40)(H,31,41)(H,32,37)(H,33,38)(H,35,36)(H,42,43)/t13-,14-,15-,16-,17-,20-/m0/s1
InChI Key:
ZCHNWECZUVNRCP-QXKNQTRRSA-N
SMILES:
SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)CCC(=O)N)CC(C)C)NC(=O)[C@@H](N)C
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
647.295g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
647.745g/mol
Monoisotopic Mass:
647.295g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
290A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.1
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