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126722-78-9 | L-Isoleucinamide, N-[(4-amino-1-piperidinyl)carbonyl]-L-phenylalanyl-β-alanyl-(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl-N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
CAS No: 126722-78-9 Catalog No: AG000T4V MDL No:
Product Description
Catalog Number:
AG000T4V
Chemical Name:
L-Isoleucinamide, N-[(4-amino-1-piperidinyl)carbonyl]-L-phenylalanyl-β-alanyl-(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl-N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
CAS Number:
126722-78-9
Molecular Formula:
C47H72N10O13
Molecular Weight:
985.1338
IUPAC Name:
4-amino-N-[(2S)-1-[[3-[[(4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]-[(2S,3S)-2-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methylpentanoyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
InChI:
InChI=1S/C41H64N10O6.C6H8O7/c1-4-26(2)37(47-25-30-24-46-27(3)48-38(30)44)40(56)51(36(54)23-34(52)32(43)21-28-11-7-5-8-12-28)35(53)15-18-45-39(55)33(22-29-13-9-6-10-14-29)49-41(57)50-19-16-31(42)17-20-50;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,9-10,13-14,24,26,28,31-34,37,47,52H,4-5,7-8,11-12,15-23,25,42-43H2,1-3H3,(H,45,55)(H,49,57)(H2,44,46,48);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t26-,32-,33-,34?,37-;/m0./s1
InChI Key:
CJGVCWKXZSDVRK-DFQVXBJQSA-N
SMILES:
OC(=O)CC(C(=O)O)(CC(=O)O)O.CCC(CC(=O)N([C@@H]([C@H]([C@H](CC1CCCCC1)N)C)C(=O)NCc1cnc(nc1N)C)C(=O)CCNC(=O)[C@@H](NC(=O)N1CCC(CC1)N)Cc1ccccc1)O
Properties
Complexity:
1520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
984.528g/mol
Formal Charge:
0
Heavy Atom Count:
70
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
985.15g/mol
Monoisotopic Mass:
984.528g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
384A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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