
 CHEMBL406889

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

>  <Chemical Name>
CHEMBL406889

>  <PubChem CID>
44271336

>  <Formula>
C56H78N12O11S

>  <Molecular Weight>
1127.373000

>  <IUPAC Name>
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C56H78N12O11S/c1-33(2)27-41(48(71)63-40(24-26-80-7)53(76)78-6)64-51(74)44(30-36-32-61-38-22-15-14-21-37(36)38)67-50(73)43(29-35-19-12-9-13-20-35)66-49(72)42(28-34-17-10-8-11-18-34)65-47(70)39(23-16-25-60-54(58)59)62-52(75)45(31-46(57)69)68-55(77)79-56(3,4)5/h8-15,17-22,32-33,39-45,61H,16,23-31H2,1-7H3,(H2,57,69)(H,62,75)(H,63,71)(H,64,74)(H,65,70)(H,66,72)(H,67,73)(H,68,77)(H4,58,59,60)/t39-,40-,41-,42+,43-,44+,45-/m0/s1

>  <InChI Key>
CWTXEZSBHFBTSH-DUBVIKFWSA-N

