
 CHEMBL262157

155158  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL262157

>  <PubChem CID>
44324577

>  <Formula>
C50H77N15O11S2

>  <Molecular Weight>
1128.380000

>  <IUPAC Name>
(2R)-N-[(2S)-4-amino-1-[[(2R)-1-[(2R)-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]-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCC(=O)N)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)N)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/C50H77N15O11S2/c1-3-27(2)41(64-45(73)33(21-28-24-57-30-12-6-5-11-29(28)30)59-40(69)23-50(78)17-7-4-8-18-50)47(75)61-32(15-16-37(51)66)43(71)62-34(22-38(52)67)44(72)63-35(26-77)48(76)65-20-10-14-36(65)46(74)60-31(13-9-19-56-49(54)55)42(70)58-25-39(53)68/h5-6,11-12,24,27,31-36,41,57,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,66)(H2,52,67)(H2,53,68)(H,58,70)(H,59,69)(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,73)(H4,54,55,56)/t27-,31-,32+,33+,34-,35-,36+,41-/m0/s1

>  <InChI Key>
DHSXVBHTRHDVQR-FPIKYVQKSA-N

