
 BDBM84638

150155  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84638

>  <PubChem CID>
91898904

>  <Formula>
C58H71N11O10

>  <Molecular Weight>
1082.273000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C(C(=O)NC(C)C(=O)NC(CC1=CC=CC2=CC=CC=C21)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C)NC(=O)C(CC6=CC=CC=C6)N)O

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC5=CC=CC=C54)C(=O)N)NC(=O)[C@@H](CC6=CC=CC=C6)N

>  <InChI Std. ID>
InChI=1S/C58H71N11O10/c1-33(63-54(75)44(60)28-36-14-5-4-6-15-36)53(74)67-48(29-37-23-25-41(71)26-24-37)56(77)68-49(31-40-32-62-45-21-10-9-20-43(40)45)57(78)65-46(22-11-12-27-59)55(76)69-50(35(3)70)58(79)64-34(2)52(73)66-47(51(61)72)30-39-18-13-17-38-16-7-8-19-42(38)39/h4-10,13-21,23-26,32-35,44,46-50,62,70-71H,11-12,22,27-31,59-60H2,1-3H3,(H2,61,72)(H,63,75)(H,64,79)(H,65,78)(H,66,73)(H,67,74)(H,68,77)(H,69,76)/t33-,34-,35?,44+,46-,47-,48-,49+,50-/m0/s1

>  <InChI Key>
ZROMZGCPGMXTNI-RXIRDAQOSA-N

