
 CHEMBL2370903

140142  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370903

>  <PubChem CID>
73348539

>  <Formula>
C45H71N13O11

>  <Molecular Weight>
970.143000

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

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CN=CN2)NC(=O)C(C(C)OC)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]([C@@H](C)OC)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/C45H71N13O11/c1-8-25(4)36(44(67)68)56-40(63)33-12-10-18-58(33)43(66)32(20-28-21-49-23-51-28)54-42(65)37(26(5)69-7)57-39(62)31(19-27-13-15-29(59)16-14-27)53-41(64)35(24(2)3)55-38(61)30(52-34(60)22-48-6)11-9-17-50-45(46)47/h13-16,21,23-26,30-33,35-37,48,59H,8-12,17-20,22H2,1-7H3,(H,49,51)(H,52,60)(H,53,64)(H,54,65)(H,55,61)(H,56,63)(H,57,62)(H,67,68)(H4,46,47,50)/t25-,26+,30-,31-,32-,33-,35-,36-,37-/m0/s1

>  <InChI Key>
FTQZNMJFBNHZJO-JTYWTGPQSA-N

