
 BDBM85504

203209  0  0  0  0  0  0  0  0999 V2000
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 97 98  1  0  0  0
 98100  1  0  0  0
 98 99  2  0  0  0
100102  1  0  0  0
100101  1  0  0  0
100198  1  0  0  0
101199  1  0  0  0
101200  1  0  0  0
101201  1  0  0  0
102202  1  0  0  0
102203  1  0  0  0
M  END

>  <Chemical Name>
BDBM85504

>  <PubChem CID>
57340150

>  <Formula>
C72H101N17O13

>  <Molecular Weight>
1412.706000

>  <IUPAC Name>
(2S)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(C)N

>  <Isomeric SMILES>
C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C72H101N17O13/c1-40(2)33-53(62(77)92)83-65(95)54(34-41(3)4)84-67(97)57(37-45-39-79-49-22-12-10-20-47(45)49)87-66(96)55(35-43-17-7-6-8-18-43)85-68(98)56(36-44-38-78-48-21-11-9-19-46(44)48)86-64(94)50(26-28-60(75)90)80-63(93)51(27-29-61(76)91)81-69(99)59-25-16-32-89(59)72(102)52(23-13-14-30-73)82-70(100)58-24-15-31-88(58)71(101)42(5)74/h6-12,17-22,38-42,50-59,78-79H,13-16,23-37,73-74H2,1-5H3,(H2,75,90)(H2,76,91)(H2,77,92)(H,80,93)(H,81,99)(H,82,100)(H,83,95)(H,84,97)(H,85,98)(H,86,94)(H,87,96)/t42-,50+,51+,52+,53+,54+,55+,56-,57+,58+,59+/m1/s1

>  <InChI Key>
CCZPTCMHICPZGC-ITVCIXBRSA-N

