887332-81-2
DL-2,7-DIAMINOSUBEROYL-((TYR32,LEU34)-NPY (32-36))2
NameDL-2,7-DIAMINOSUBEROYL-((TYR32,LEU34)-NPY (32-36))2
1Identification
【Name】
DL-2,7-DIAMINOSUBEROYL-((TYR32,LEU34)-NPY (32-36))2
【CAS】
【MDL】
MFCD16876076
【English Synonyms】
【Formula】
C80 H124 N26 O16
【MolWeight】
1706.03
【Inchi】
InChI=1S/C80H124N26O16/c1-43(2)37-61(73(119)97-55(13-7-33-93-77(85)86)69(115)101-59(65(83)111)39-45-17-25-49(107)26-18-45)105-71(117)57(15-9-35-95-79(89)90)99-75(121)63(41-47-21-29-51(109)30-22-47)103-67(113)53(81)11-5-6-12-54(82)68(114)104-64(42-48-23-31-52(110)32-24-48)76(122)100-58(16-10-36-96-80(91)92)72(118)106-62(38-44(3)4)74(120)98-56(14-8-34-94-78(87)88)70(116)102-60(66(84)112)40-46-19-27-50(108)28-20-46/h17-32,43-44,53-64,107-110H,5-16,33-42,81-82H2,1-4H3,(H2,83,111)(H2,84,112)(H,97,119)(H,98,120)(H,99,121)(H,100,122)(H,101,115)(H,102,116)(H,103,113)(H,104,114)(H,105,117)(H,106,118)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t53?,54?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
【InChIKey】
InChIKey=HHGDUTJHZKFJND-NHMXRAEOSA-N
【SMILES】
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)C(CCCCC(C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4ccc(cc4)O)C(=O)N)N)N
【MOL File】
DL-2,7-DIAMINOSUBERO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:30
H bond acceptor:42
XLogP3:-21.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
DL-2,7-DIAMINOSUBEROYL-((TYR32,LEU34)-NPY (32-36))2.cml