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113846-98-3 | L-Ornithinamide, glycylglycyl-L-cysteinyl-L-tyrosyl-L-phenylalanyl-L-valyl-L-asparaginyl-L-cysteinyl-L-prolyl-, cyclic (3→8)-disulfide (9CI)
CAS No: 113846-98-3 Catalog No: AG0009VL MDL No:
Product Description
Catalog Number:
AG0009VL
Chemical Name:
L-Ornithinamide, glycylglycyl-L-cysteinyl-L-tyrosyl-L-phenylalanyl-L-valyl-L-asparaginyl-L-cysteinyl-L-prolyl-, cyclic (3→8)-disulfide (9CI)
CAS Number:
113846-98-3
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylidenepropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2R)-1-[(2S)-2-[[(2S)-1,5-diamino-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]butanediamide
InChI:
InChI=1S/C47H67N13O12S2/c1-25(2)39(46(71)57-32(20-36(50)62)42(67)58-34(24-74)47(72)60-17-7-11-35(60)45(70)54-29(40(51)65)10-6-16-48)59-43(68)31(18-26-8-4-3-5-9-26)55-41(66)30(19-27-12-14-28(61)15-13-27)56-44(69)33(23-73)53-38(64)22-52-37(63)21-49/h3-5,8-9,12-15,23,25,29-35,39,61,74H,6-7,10-11,16-22,24,48-49H2,1-2H3,(H2,50,62)(H2,51,65)(H,52,63)(H,53,64)(H,54,70)(H,55,66)(H,56,69)(H,57,71)(H,58,67)(H,59,68)/t29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
InChI Key:
MFRYCOBSLAWTLO-FRHXTIEESA-N
Properties
Complexity:
1990
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
1069.447g/mol
Formal Charge:
0
Heavy Atom Count:
74
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
14
Isotope Atom Count:
0
Molecular Weight:
1070.252g/mol
Monoisotopic Mass:
1069.447g/mol
Rotatable Bond Count:
30
Topological Polar Surface Area:
445A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6
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