
 CHEMBL2304128

155157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2304128

>  <PubChem CID>
44271545

>  <Formula>
C53H78N10O13S

>  <Molecular Weight>
1095.324000

>  <IUPAC Name>
tert-butyl (2S)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)OC)NC(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C53H78N10O13S/c1-32(2)28-38(47(69)59-37(25-27-77-8)51(73)75-7)56-44(66)31-62(6)50(72)40(30-34-18-13-10-14-19-34)61-48(70)39(29-33-16-11-9-12-17-33)60-46(68)35(21-23-42(54)64)57-45(67)36(22-24-43(55)65)58-49(71)41-20-15-26-63(41)52(74)76-53(3,4)5/h9-14,16-19,32,35-41H,15,20-31H2,1-8H3,(H2,54,64)(H2,55,65)(H,56,66)(H,57,67)(H,58,71)(H,59,69)(H,60,68)(H,61,70)/t35-,36-,37+,38-,39+,40-,41-/m0/s1

>  <InChI Key>
CGPCFVCUHPPRIS-ZSYAGYDVSA-N

