
 BDBM50140022

295299  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50140022

>  <PubChem CID>
77231711

>  <Formula>
C94H151N25O25

>  <Molecular Weight>
2031.392000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(7S)-7-[[(2S)-1-[(2S)-4-methyl-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5,8-dioxooctyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CC2=CN=CN2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NCCCCC(=O)CC(C=O)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NCCCCC(=O)C[C@@H](C=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C94H151N25O25/c1-17-52(12)77(90(139)113-64(32-49(6)7)87(136)117-78(56(16)121)91(140)115-69(94(143)144)34-51(10)11)116-76(127)43-100-80(129)54(14)105-81(130)55(15)106-84(133)66(37-58-40-97-46-103-58)112-86(135)67(38-72(95)123)109-75(126)42-99-79(128)53(13)104-74(125)41-101-82(131)65(36-57-39-96-45-102-57)111-85(134)63(31-48(4)5)110-83(132)62(30-47(2)3)98-27-19-18-22-60(122)35-59(44-120)107-88(137)70-23-20-29-119(70)93(142)68(33-50(8)9)114-89(138)71-24-21-28-118(71)92(141)61-25-26-73(124)108-61/h39-40,44-56,59,61-71,77-78,98,121H,17-38,41-43H2,1-16H3,(H2,95,123)(H,96,102)(H,97,103)(H,99,128)(H,100,129)(H,101,131)(H,104,125)(H,105,130)(H,106,133)(H,107,137)(H,108,124)(H,109,126)(H,110,132)(H,111,134)(H,112,135)(H,113,139)(H,114,138)(H,115,140)(H,116,127)(H,117,136)(H,143,144)/t52-,53-,54-,55-,56+,59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,77-,78-/m0/s1

>  <InChI Key>
AHDPAUQBRJGUJL-SWMPFQPOSA-N

