
 CHEMBL439482

154157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439482

>  <PubChem CID>
44324625

>  <Formula>
C50H76N14O12S2

>  <Molecular Weight>
1129.364000

>  <IUPAC Name>
(4S)-5-[[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CC4(CCCCC4)S

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CC4(CCCCC4)S

>  <InChI Std. ID>
InChI=1S/C50H76N14O12S2/c1-3-27(2)41(63-45(73)33(21-28-24-56-30-12-6-5-11-29(28)30)58-39(67)23-50(78)17-7-4-8-18-50)47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(26-77)48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66/h5-6,11-12,24,27,31-36,41,56,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31-,32-,33+,34-,35-,36-,41-/m0/s1

>  <InChI Key>
FEYJPDZSGSDJNY-YCUONVSISA-N

