
 CHEMBL3956437

174177  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3956437

>  <PubChem CID>
24996486

>  <Formula>
C59H85N17O13

>  <Molecular Weight>
1240.435000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]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>
-0.800

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
15

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

>  <InChI Std. ID>
InChI=1S/C59H85N17O13/c1-32(2)26-44(53(84)69-42(19-13-25-65-58(63)64-5)51(82)70-43(50(62)81)29-37-31-66-40-17-10-9-16-39(37)40)73-59(89)76-75-56(87)46(27-35-14-7-6-8-15-35)72-57(88)49(33(3)77)74-55(86)47(30-48(61)80)71-52(83)41(18-11-12-24-60)68-54(85)45(67-34(4)78)28-36-20-22-38(79)23-21-36/h6-10,14-17,20-23,31-33,41-47,49,66,77,79H,11-13,18-19,24-30,60H2,1-5H3,(H2,61,80)(H2,62,81)(H,67,78)(H,68,85)(H,69,84)(H,70,82)(H,71,83)(H,72,88)(H,74,86)(H,75,87)(H3,63,64,65)(H2,73,76,89)/t33-,41+,42+,43+,44+,45-,46+,47+,49+/m1/s1

>  <InChI Key>
UVODFELNZMORAD-SHUZNUSPSA-N

