
 CHEMBL409205

174176  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL409205

>  <PubChem CID>
44274008

>  <Formula>
C57H83N15O19

>  <Molecular Weight>
1282.377000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

>  <XlogP>
-7.4

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)N)O

>  <InChI Std. ID>
InChI=1S/C57H83N15O19/c1-27(2)45(54(87)63-25-44(80)65-38(26-73)52(85)66-34(17-18-40(59)76)49(82)62-24-43(79)64-37(57(90)91)21-31-13-15-32(75)16-14-31)69-51(84)36(23-42(61)78)68-55(88)47(29(5)74)71-53(86)39-12-9-19-72(39)56(89)46(28(3)4)70-50(83)35(20-30-10-7-6-8-11-30)67-48(81)33(58)22-41(60)77/h6-8,10-11,13-16,27-29,33-39,45-47,73-75H,9,12,17-26,58H2,1-5H3,(H2,59,76)(H2,60,77)(H2,61,78)(H,62,82)(H,63,87)(H,64,79)(H,65,80)(H,66,85)(H,67,81)(H,68,88)(H,69,84)(H,70,83)(H,71,86)(H,90,91)/t29-,33+,34+,35+,36+,37+,38+,39+,45+,46+,47+/m1/s1

>  <InChI Key>
BJLULXOJBOTMRW-JQEOTOMTSA-N

