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Home > Nitro Compounds > 99764-63-3
99764-63-3 | H-Leu-Ser-P-NITRO-Phe-NLE-Ala-Leu-OMe.TFA
CAS No: 99764-63-3 Catalog No: AG019FW7 MDL No:
Product Description
Catalog Number:
AG019FW7
Chemical Name:
H-Leu-Ser-P-NITRO-Phe-NLE-Ala-Leu-OMe.TFA
CAS Number:
99764-63-3
Molecular Formula:
C36H54F3N7O11
Molecular Weight:
817.8495
IUPAC Name:
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C34H55N7O10.C2HF3O2/c1-8-9-10-25(31(45)36-21(6)29(43)39-27(16-20(4)5)34(48)51-7)37-32(46)26(17-22-11-13-23(14-12-22)41(49)50)38-33(47)28(18-42)40-30(44)24(35)15-19(2)3;3-2(4,5)1(6)7/h11-14,19-21,24-28,42H,8-10,15-18,35H2,1-7H3,(H,36,45)(H,37,46)(H,38,47)(H,39,43)(H,40,44);(H,6,7)/t21-,24-,25-,26-,27-,28-;/m0./s1
InChI Key:
PEGIZLVJXSOCEX-HAYWJZKBSA-N
SMILES:
CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CC(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)COC(=O)C(F)(F)F)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
1250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
835.394g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
835.876g/mol
Monoisotopic Mass:
835.394g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
301A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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