
 BDBM85823

163165  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM85823

>  <PubChem CID>
91898997

>  <Formula>
C55H79IN16O12

>  <Molecular Weight>
1283.241000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)I)C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)I)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O

>  <InChI Std. ID>
InChI=1S/C55H79IN16O12/c1-31(47(59)77)67-52(82)42(27-36-19-21-37(56)22-20-36)71-51(81)39(17-10-11-23-57)70-50(80)40(18-12-24-62-55(60)61)69-48(78)32(2)66-44(75)30-65-54(84)46(33(3)73)72-53(83)41(26-35-15-8-5-9-16-35)68-45(76)29-63-43(74)28-64-49(79)38(58)25-34-13-6-4-7-14-34/h4-9,13-16,19-22,31-33,38-42,46,73H,10-12,17-18,23-30,57-58H2,1-3H3,(H2,59,77)(H,63,74)(H,64,79)(H,65,84)(H,66,75)(H,67,82)(H,68,76)(H,69,78)(H,70,80)(H,71,81)(H,72,83)(H4,60,61,62)/t31-,32-,33+,38-,39-,40-,41-,42-,46-/m0/s1

>  <InChI Key>
TTXICVUPTYINEQ-PFWRPPLYSA-N

