
 CHEMBL2151651

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

>  <Chemical Name>
CHEMBL2151651

>  <PubChem CID>
71461939

>  <Formula>
C60H82N18O14

>  <Molecular Weight>
1279.428000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-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-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CN=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C60H82N18O14/c1-33(2)24-42(53(86)69-40(17-11-23-68-59(65)66-3)52(85)70-41(50(64)83)26-34-12-6-4-7-13-34)76-60(92)78-77-58(91)44(27-35-14-8-5-9-15-35)73-57(90)47(32-79)75-56(89)46(30-49(63)82)74-54(87)43(28-37-16-10-22-67-31-37)72-55(88)45(29-48(62)81)71-51(84)39(61)25-36-18-20-38(80)21-19-36/h4-10,12-16,18-22,31,33,39-47,79-80H,11,17,23-30,32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1

>  <InChI Key>
DKIWTBPCZCWTCU-OBCLEYQXSA-N

