
 CHEMBL385751

158161  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL385751

>  <PubChem CID>
10396410

>  <Formula>
C55H78N14O11

>  <Molecular Weight>
1111.316000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C55H78N14O11/c1-32(2)28-42(67-48(74)37(56)29-35-18-20-36(70)21-19-35)53(79)68(3)44(31-34-14-8-5-9-15-34)52(78)65-40(23-25-46(58)72)54(80)69-27-11-17-43(69)51(77)64-39(22-24-45(57)71)50(76)63-38(16-10-26-62-55(60)61)49(75)66-41(47(59)73)30-33-12-6-4-7-13-33/h4-9,12-15,18-21,32,37-44,70H,10-11,16-17,22-31,56H2,1-3H3,(H2,57,71)(H2,58,72)(H2,59,73)(H,63,76)(H,64,77)(H,65,78)(H,66,75)(H,67,74)(H4,60,61,62)/t37-,38+,39+,40+,41+,42-,43+,44+/m1/s1

>  <InChI Key>
LUIVPHJNMUTNHC-LEUXIJPOSA-N

