
 CHEMBL216687

142145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL216687

>  <PubChem CID>
44338567

>  <Formula>
C48H70N14O10

>  <Molecular Weight>
1003.176000

>  <IUPAC Name>
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-(3-amino-4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC(=C(C=C1)O)N)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C48H70N14O10/c1-26(2)39(60-41(65)32(56-38(64)24-52-5)13-9-17-54-48(50)51)44(68)57-33(21-29-15-16-37(63)31(49)19-29)42(66)61-40(27(3)4)45(69)58-34(22-30-23-53-25-55-30)46(70)62-18-10-14-36(62)43(67)59-35(47(71)72)20-28-11-7-6-8-12-28/h6-8,11-12,15-16,19,23,25-27,32-36,39-40,52,63H,9-10,13-14,17-18,20-22,24,49H2,1-5H3,(H,53,55)(H,56,64)(H,57,68)(H,58,69)(H,59,67)(H,60,65)(H,61,66)(H,71,72)(H4,50,51,54)/t32-,33-,34-,35-,36+,39-,40-/m0/s1

>  <InChI Key>
HTHJGJYHOZBMKP-PSLJSMPYSA-N

