
 CHEMBL3947975

166169  0  0  0  0  0  0  0  0999 V2000
    1.8936    4.2611   -0.1938 C   0  0  0  0  0
    3.0351    3.9558   -1.1686 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3947975

>  <PubChem CID>
24994895

>  <Formula>
C57H80N16O13

>  <Molecular Weight>
1197.366000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-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>
-0.4

>  <Hydrogen Bond Donors>
16

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

>  <InChI Std. ID>
InChI=1S/C57H80N16O13/c1-30(2)24-42(51(81)65-40(18-13-23-62-56(60)61-6)50(80)66-41(48(59)78)27-36-29-63-39-17-12-11-16-38(36)39)69-57(86)72-71-53(83)43(25-34-14-9-8-10-15-34)68-54(84)47(32(4)74)70-52(82)44(28-46(58)77)67-49(79)31(3)73(7)55(85)45(64-33(5)75)26-35-19-21-37(76)22-20-35/h8-12,14-17,19-22,29-32,40-45,47,63,74,76H,13,18,23-28H2,1-7H3,(H2,58,77)(H2,59,78)(H,64,75)(H,65,81)(H,66,80)(H,67,79)(H,68,84)(H,70,82)(H,71,83)(H3,60,61,62)(H2,69,72,86)/t31-,32+,40-,41-,42-,43-,44-,45+,47-/m0/s1

>  <InChI Key>
UYHIQFZILAXCNN-UVEHZUMOSA-N

