
 CHEMBL2370923

146148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370923

>  <PubChem CID>
73347043

>  <Formula>
C46H74N16O10

>  <Molecular Weight>
1011.200000

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

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CN=CN2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C46H74N16O10/c1-6-26(4)37(44(71)72)61-41(68)34-12-9-19-62(34)43(70)33(21-28-22-52-24-55-28)59-38(65)31(11-8-18-54-46(49)50)57-40(67)32(20-27-13-15-29(63)16-14-27)58-42(69)36(25(2)3)60-39(66)30(56-35(64)23-51-5)10-7-17-53-45(47)48/h13-16,22,24-26,30-34,36-37,51,63H,6-12,17-21,23H2,1-5H3,(H,52,55)(H,56,64)(H,57,67)(H,58,69)(H,59,65)(H,60,66)(H,61,68)(H,71,72)(H4,47,48,53)(H4,49,50,54)/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1

>  <InChI Key>
DISXYXLWPPXQKK-LMXUZNBISA-N

