
 [Mpa1, L-Tic7]OT

140143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
[Mpa1, L-Tic7]OT

>  <PubChem CID>
16737617

>  <Formula>
C48H67N11O12S2

>  <Molecular Weight>
1054.249000

>  <IUPAC Name>
(3S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CC4=CC=CC=C4CC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CC4=CC=CC=C4C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C48H67N11O12S2/c1-5-26(4)41-47(70)54-31(14-15-37(49)61)43(66)55-34(21-38(50)62)44(67)57-35(24-73-72-17-16-40(64)53-33(45(68)58-41)19-27-10-12-30(60)13-11-27)48(71)59-23-29-9-7-6-8-28(29)20-36(59)46(69)56-32(18-25(2)3)42(65)52-22-39(51)63/h6-13,25-26,31-36,41,60H,5,14-24H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,64)(H,54,70)(H,55,66)(H,56,69)(H,57,67)(H,58,68)/t26-,31-,32-,33-,34-,35-,36-,41-/m0/s1

>  <InChI Key>
BEKGLOSGJVQNHG-JSRVRBLWSA-N

