
 CHEMBL412600

190193  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412600

>  <PubChem CID>
44269681

>  <Formula>
C61H96N20O13

>  <Molecular Weight>
1317.566000

>  <IUPAC Name>
(2S)-1-[(2R,5S,8R,11R,19R)-19-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-8-[(2R)-butan-2-yl]-2,5-bis[3-(diaminomethylideneamino)propyl]-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(CC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N)C(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(=O)NCCCC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@@H](CC3=CC=C(C=C3)O)N)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCCN)C(=O)N

>  <InChI Std. ID>
InChI=1S/C61H96N20O13/c1-3-35(2)50-58(93)79-45(59(94)81-29-13-20-46(81)57(92)75-40(51(64)86)16-7-9-25-62)32-47(83)69-26-10-8-17-41(53(88)76-42(18-11-27-70-60(65)66)54(89)77-43(55(90)80-50)19-12-28-71-61(67)68)78-56(91)44(31-36-14-5-4-6-15-36)74-49(85)34-72-48(84)33-73-52(87)39(63)30-37-21-23-38(82)24-22-37/h4-6,14-15,21-24,35,39-46,50,82H,3,7-13,16-20,25-34,62-63H2,1-2H3,(H2,64,86)(H,69,83)(H,72,84)(H,73,87)(H,74,85)(H,75,92)(H,76,88)(H,77,89)(H,78,91)(H,79,93)(H,80,90)(H4,65,66,70)(H4,67,68,71)/t35-,39-,40-,41-,42-,43+,44-,45-,46+,50-/m1/s1

>  <InChI Key>
AAMCVRWFZKNHTH-AKSNCSMTSA-N

