丁酸,2-[(氯乙酰基)甲基氨基]- (9CI)

137348-21-1

MFCD08459385

C101 H177 N31 O31

2321.7

InChI=1S/C101H177N31O31/c1-48(2)41-63(89(152)124-64(42-49(3)4)88(151)121-62(99(162)163)23-17-37-112-101(109)110)122-81(144)53(11)114-85(148)60(27-31-72(104)135)120-90(153)67(45-73(105)136)126-94(157)70-25-19-39-131(70)97(160)54(12)115-84(147)59(29-33-76(140)141)116-74(137)46-113-83(146)68(47-133)127-95(158)71-26-20-40-132(71)98(161)79(55(13)134)129-92(155)66(44-51(7)8)125-93(156)69-24-18-38-130(69)80(106)57(28-32-75(138)139)117-96(159)78(52(9)10)128-91(154)65(43-50(5)6)123-87(150)61(30-34-77(142)143)119-86(149)58(22-16-36-111-100(107)108)118-82(145)56(103)21-14-15-35-102/h48-71,78-80,84,115,133-134,147H,14-47,102-103,106H2,1-13H3,(H2,104,135)(H2,105,136)(H,113,146)(H,114,148)(H,116,137)(H,117,159)(H,118,145)(H,119,149)(H,120,153)(H,121,151)(H,122,144)(H,123,150)(H,124,152)(H,125,156)(H,126,157)(H,127,158)(H,128,154)(H,129,155)(H,138,139)(H,140,141)(H,142,143)(H,162,163)(H4,107,108,111)(H4,109,110,112)/t53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80?,84?/m0/s1

InChIKey=VLJPCOVINFCVDG-VNDZUHHTSA-N

CC(C)C[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O)NC(=O)[C@@H]3CCCN3C([C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)N)N

氢键供体数量:35

氢键受体数量:62

XLogP3:0.0

Bulk/Fine:F