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824952-00-3 | L-Valine, L-arginyl-L-tyrosyl-L-tyrosyl-L-asparaginyl-
CAS No: 824952-00-3 Catalog No: AG004VCO MDL No:
Product Description
Catalog Number:
AG004VCO
Chemical Name:
L-Valine, L-arginyl-L-tyrosyl-L-tyrosyl-L-asparaginyl-
CAS Number:
824952-00-3
Molecular Formula:
C33H47N9O9
Molecular Weight:
713.7812
IUPAC Name:
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
InChI:
InChI=1S/C33H47N9O9/c1-17(2)27(32(50)51)42-31(49)25(16-26(35)45)41-30(48)24(15-19-7-11-21(44)12-8-19)40-29(47)23(14-18-5-9-20(43)10-6-18)39-28(46)22(34)4-3-13-38-33(36)37/h5-12,17,22-25,27,43-44H,3-4,13-16,34H2,1-2H3,(H2,35,45)(H,39,46)(H,40,47)(H,41,48)(H,42,49)(H,50,51)(H4,36,37,38)/t22-,23-,24-,25-,27-/m0/s1
InChI Key:
ZBRBFNWNGFMNQZ-CPHHOOCTSA-N
SMILES:
NC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
713.35g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
713.793g/mol
Monoisotopic Mass:
713.35g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
328A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.3
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