CART (62-76) (HUMAN, RAT)

210978-19-1

MFCD03093425

C64 H99 N17 O23 S3

1570.78

InChI=1S/C64H99N17O23S3/c1-29(2)50(79-58(97)36(14-17-44(66)83)72-47(86)26-69-54(93)35(65)23-33-10-12-34(82)13-11-33)63(102)81-21-8-9-43(81)62(101)75-39(20-22-107-7)57(96)78-42(28-106)61(100)76-40(24-49(89)90)59(98)70-31(5)52(91)68-25-46(85)73-37(16-19-48(87)88)55(94)74-38(15-18-45(67)84)56(95)77-41(27-105)60(99)71-32(6)53(92)80-51(30(3)4)64(103)104/h10-13,29-32,35-43,50-51,82,105-106H,8-9,14-28,65H2,1-7H3,(H2,66,83)(H2,67,84)(H,68,91)(H,69,93)(H,70,98)(H,71,99)(H,72,86)(H,73,85)(H,74,94)(H,75,101)(H,76,100)(H,77,95)(H,78,96)(H,79,97)(H,80,92)(H,87,88)(H,89,90)(H,103,104)/t31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-,51-/m0/s1

InChIKey=PSFNEVMDUKVDPJ-XJHNVALUSA-N

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](Cc2ccc(cc2)O)N

H bond donor:20

H bond acceptor:40

XLogP3:-8.0

Bulk/Fine:F