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868844-69-3 | D-Alanine, D-arginyl-D-tyrosyl-D-threonyl-D-prolyl-D-glutaminyl-D-leucyl-
CAS No: 868844-69-3 Catalog No: AG004PDS MDL No:
Product Description
Catalog Number:
AG004PDS
Chemical Name:
D-Alanine, D-arginyl-D-tyrosyl-D-threonyl-D-prolyl-D-glutaminyl-D-leucyl-
CAS Number:
868844-69-3
Molecular Formula:
C38H61N11O11
Molecular Weight:
847.9580
IUPAC Name:
(2R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R,3S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
InChI:
InChI=1S/C38H61N11O11/c1-19(2)17-26(33(55)44-20(3)37(59)60)47-32(54)25(13-14-29(40)52)45-35(57)28-8-6-16-49(28)36(58)30(21(4)50)48-34(56)27(18-22-9-11-23(51)12-10-22)46-31(53)24(39)7-5-15-43-38(41)42/h9-12,19-21,24-28,30,50-51H,5-8,13-18,39H2,1-4H3,(H2,40,52)(H,44,55)(H,45,57)(H,46,53)(H,47,54)(H,48,56)(H,59,60)(H4,41,42,43)/t20-,21+,24-,25-,26-,27-,28-,30-/m1/s1
InChI Key:
PMXUANKRHSXPES-GLTLXSONSA-N
SMILES:
CC(C[C@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]([C@@H](O)C)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)N)Cc1ccc(cc1)O)CCC(=O)N)C
Properties
Complexity:
1540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
847.455g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
12
Isotope Atom Count:
0
Molecular Weight:
847.972g/mol
Monoisotopic Mass:
847.455g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
377A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.6
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