
 BDBM50333103

291294  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50333103

>  <PubChem CID>
91933708

>  <Formula>
C90H143FN32O25

>  <Molecular Weight>
2092.331000

>  <IUPAC Name>
(2S,5S,8S,11S,19S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-11-carbamoyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4-aminobutyl)-19-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide

>  <XlogP>
-11.9

>  <Hydrogen Bond Donors>
32

>  <Hydrogen Bond Acceptors>
31

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC1CCCCNC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCN=C(N)N)CCCCN)CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC2CCCCNC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)F)NC(=O)CNC(=O)CNC(=O)CNC(=O)C4=CC=CC=C4)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN=C(N)N)CCCCN)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)F)NC(=O)CNC(=O)CNC(=O)CNC(=O)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C90H143FN32O25/c1-48(125)73(123-86(146)61(39-49-26-28-51(91)29-27-49)111-71(132)45-107-69(130)43-106-70(131)44-108-75(135)50-17-3-2-4-18-50)88(148)109-46-72(133)110-52-22-8-13-36-103-68(129)42-63(121-87(147)64(47-124)122-82(142)55(21-7-12-34-94)114-79(139)57(116-76(52)136)24-15-37-104-89(98)99)85(145)117-58(25-16-38-105-90(100)101)80(140)112-53(19-5-10-32-92)77(137)115-56-23-9-14-35-102-67(128)41-60(74(97)134)119-83(143)59(30-31-65(95)126)118-84(144)62(40-66(96)127)120-81(141)54(113-78(56)138)20-6-11-33-93/h2-4,17-18,26-29,48,52-64,73,124-125H,5-16,19-25,30-47,92-94H2,1H3,(H2,95,126)(H2,96,127)(H2,97,134)(H,102,128)(H,103,129)(H,106,131)(H,107,130)(H,108,135)(H,109,148)(H,110,133)(H,111,132)(H,112,140)(H,113,138)(H,114,139)(H,115,137)(H,116,136)(H,117,145)(H,118,144)(H,119,143)(H,120,141)(H,121,147)(H,122,142)(H,123,146)(H4,98,99,104)(H4,100,101,105)/t48-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,73+/m1/s1

>  <InChI Key>
CWNAVTGZTFFGCT-XCMVFSFCSA-N

