
 CHEMBL3314220

165170  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314220

>  <PubChem CID>
118707489

>  <Formula>
C60H78N16O11

>  <Molecular Weight>
1199.385000

>  <IUPAC Name>
(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=C(C=C6)O)N

>  <InChI Std. ID>
InChI=1S/C60H78N16O11/c1-33(2)25-47(56(84)69-45(19-12-24-65-59(63)64-4)54(82)70-46(51(62)79)28-37-30-66-43-17-10-8-15-40(37)43)74-60(87)76-75-58(86)48(27-35-13-6-5-7-14-35)72-57(85)50(32-77)73-52(80)34(3)68-55(83)49(29-38-31-67-44-18-11-9-16-41(38)44)71-53(81)42(61)26-36-20-22-39(78)23-21-36/h5-11,13-18,20-23,30-31,33-34,42,45-50,66-67,77-78H,12,19,24-29,32,61H2,1-4H3,(H2,62,79)(H,68,83)(H,69,84)(H,70,82)(H,71,81)(H,72,85)(H,73,80)(H,75,86)(H3,63,64,65)(H2,74,76,87)/t34-,42+,45-,46-,47-,48-,49+,50-/m0/s1

>  <InChI Key>
GHXYOINLRPYYTQ-SXSYIZOFSA-N

