
 BDBM85230

145149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM85230

>  <PubChem CID>
57340027

>  <Formula>
C54H69N11O9S2

>  <Molecular Weight>
1080.334000

>  <IUPAC Name>
(2S)-6-amino-N-[(2R)-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CS)N)O

>  <Isomeric SMILES>
CC([C@H](C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CS)N)O

>  <InChI Std. ID>
InChI=1S/C54H69N11O9S2/c1-32(66)46(54(74)63-43(27-35-19-9-4-10-20-35)52(72)64-45(31-76)47(57)67)65-49(69)40(23-13-14-24-55)59-53(73)44(28-36-29-58-39-22-12-11-21-37(36)39)62-51(71)42(26-34-17-7-3-8-18-34)61-50(70)41(60-48(68)38(56)30-75)25-33-15-5-2-6-16-33/h2-12,15-22,29,32,38,40-46,58,66,75-76H,13-14,23-28,30-31,55-56H2,1H3,(H2,57,67)(H,59,73)(H,60,68)(H,61,70)(H,62,71)(H,63,74)(H,64,72)(H,65,69)/t32?,38?,40-,41?,42-,43?,44+,45?,46+/m0/s1

>  <InChI Key>
LBRSAPKITPIKNC-NPCZSIKFSA-N

