
 CHEMBL1170232

113113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170232

>  <PubChem CID>
49799107

>  <Formula>
C36H59N9O9

>  <Molecular Weight>
761.922000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C36H59N9O9/c1-19(2)16-26(31(49)40-21(5)30(48)42-25(35(53)54)14-11-15-39-36(37)38)44-34(52)29(22(6)46)45-33(51)27(17-20(3)4)43-32(50)28(41-23(7)47)18-24-12-9-8-10-13-24/h8-10,12-13,19-22,25-29,46H,11,14-18H2,1-7H3,(H,40,49)(H,41,47)(H,42,48)(H,43,50)(H,44,52)(H,45,51)(H,53,54)(H4,37,38,39)/t21-,22+,25-,26-,27-,28-,29-/m0/s1

>  <InChI Key>
JSONDEQRTFZNKO-JAUZQIILSA-N

