
 CHEMBL3985323

163166  0  0  0  0  0  0  0  0999 V2000
    5.8721    7.8556    1.6548 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3985323

>  <PubChem CID>
24993005

>  <Formula>
C56H78N16O13

>  <Molecular Weight>
1183.339000

>  <IUPAC Name>
(2S)-2-[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
14

>  <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(C(C)O)NC(=O)C(CC(=O)N)NC(=O)CCNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](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](CC(=O)N)NC(=O)CCNC(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C56H78N16O13/c1-30(2)24-41(51(81)66-39(16-11-22-62-55(59)60-5)50(80)67-40(48(58)78)27-35-29-63-38-15-10-9-14-37(35)38)69-56(85)72-71-53(83)43(25-33-12-7-6-8-13-33)68-54(84)47(31(3)73)70-52(82)44(28-45(57)76)65-46(77)21-23-61-49(79)42(64-32(4)74)26-34-17-19-36(75)20-18-34/h6-10,12-15,17-20,29-31,39-44,47,63,73,75H,11,16,21-28H2,1-5H3,(H2,57,76)(H2,58,78)(H,61,79)(H,64,74)(H,65,77)(H,66,81)(H,67,80)(H,68,84)(H,70,82)(H,71,83)(H3,59,60,62)(H2,69,72,85)/t31-,39+,40+,41+,42-,43+,44+,47+/m1/s1

>  <InChI Key>
CCNHAEHVXAPUDE-HTRJDKQHSA-N

