
 BDBM50422954

316322  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50422954

>  <PubChem CID>
91900217

>  <Formula>
C107H152N28O27S2

>  <Molecular Weight>
2326.682000

>  <IUPAC Name>
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-7.1

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
33

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN=C(N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C5CCCN5C(=O)C(CC(=O)O)N)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)CC7=CC=CC=C7

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=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](CC(C)C)C(=O)O)CC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C107H152N28O27S2/c1-55(2)45-79(105(161)162)131-93(149)70(29-18-19-41-108)123-91(147)71(30-20-42-115-106(111)112)122-87(143)57(4)118-94(150)73(49-65-33-37-67(137)38-34-65)129-101(157)81-54-164-163-53-80(132-99(155)75(50-66-35-39-68(138)40-36-66)126-89(145)59(6)121-103(159)85(61(8)136)134-90(146)60(7)117-86(142)56(3)120-102(158)82-32-22-44-135(82)104(160)69(109)51-84(140)141)100(156)124-72(31-21-43-116-107(113)114)92(148)127-76(47-63-25-14-10-15-26-63)96(152)128-77(48-64-27-16-11-17-28-64)97(153)130-78(52-83(110)139)95(151)119-58(5)88(144)125-74(98(154)133-81)46-62-23-12-9-13-24-62/h9-17,23-28,33-40,55-61,69-82,85,136-138H,18-22,29-32,41-54,108-109H2,1-8H3,(H2,110,139)(H,117,142)(H,118,150)(H,119,151)(H,120,158)(H,121,159)(H,122,143)(H,123,147)(H,124,156)(H,125,144)(H,126,145)(H,127,148)(H,128,152)(H,129,157)(H,130,153)(H,131,149)(H,132,155)(H,133,154)(H,134,146)(H,140,141)(H,161,162)(H4,111,112,115)(H4,113,114,116)/t56-,57-,58-,59-,60-,61+,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-/m0/s1

>  <InChI Key>
CELKUTCQMPOERU-IQOAFJSOSA-N

