
 BDBM50441961

242244  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50441961

>  <PubChem CID>
91898570

>  <Formula>
C75H124N26O17

>  <Molecular Weight>
1661.982000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S,2R)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]cyclobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C75H124N26O17/c1-8-10-15-49(94-67(114)56(37-57(76)106)99-70(117)58(39(5)9-2)100-69(116)55(36-43-22-26-45(105)27-23-43)98-66(113)51(18-13-32-88-74(82)83)93-62(109)48(90-41(7)103)16-11-30-86-72(78)79)65(112)97-54(34-38(3)4)68(115)101-59(40(6)102)71(118)95-52(19-14-33-89-75(84)85)63(110)91-47-29-28-46(47)61(108)92-50(17-12-31-87-73(80)81)64(111)96-53(60(77)107)35-42-20-24-44(104)25-21-42/h20-27,38-40,46-56,58-59,102,104-105H,8-19,28-37H2,1-7H3,(H2,76,106)(H2,77,107)(H,90,103)(H,91,110)(H,92,108)(H,93,109)(H,94,114)(H,95,118)(H,96,111)(H,97,112)(H,98,113)(H,99,117)(H,100,116)(H,101,115)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t39-,40+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-/m0/s1

>  <InChI Key>
HFEQQGRFKOONEQ-GVHBCULVSA-N

