
 CHEMBL407697

163165  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL407697

>  <PubChem CID>
44273867

>  <Formula>
C54H78N12O19

>  <Molecular Weight>
1199.283000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-5.6

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)C(CC3=CC=C(C=C3)O)N)O

>  <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)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)O)O

>  <InChI Std. ID>
InChI=1S/C54H78N12O19/c1-25(2)42(51(81)57-22-40(72)59-37(24-67)49(79)60-34(16-17-41(73)74)47(77)58-27(5)45(75)62-36(54(84)85)19-29-10-8-7-9-11-29)63-48(78)35(21-39(56)71)61-52(82)44(28(6)68)65-50(80)38-20-32(70)23-66(38)53(83)43(26(3)4)64-46(76)33(55)18-30-12-14-31(69)15-13-30/h7-15,25-28,32-38,42-44,67-70H,16-24,55H2,1-6H3,(H2,56,71)(H,57,81)(H,58,77)(H,59,72)(H,60,79)(H,61,82)(H,62,75)(H,63,78)(H,64,76)(H,65,80)(H,73,74)(H,84,85)/t27-,28+,32+,33-,34-,35-,36-,37-,38-,42-,43-,44-/m0/s1

>  <InChI Key>
BNWZXNCSAKOWGJ-LWCMRKJHSA-N

