
 WTLNSAGYLL

161163  0  0  0  0  0  0  0  0999 V2000
   14.8600   10.7344  -16.0832 C   0  0  0  0  0
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M  END

>  <Chemical Name>
WTLNSAGYLL

>  <PubChem CID>
11953323

>  <Formula>
C54H80N12O15

>  <Molecular Weight>
1137.303000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-2.100

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N)O

>  <InChI Std. ID>
InChI=1S/C54H80N12O15/c1-26(2)17-37(49(75)64-41(54(80)81)19-28(5)6)61-50(76)39(20-31-13-15-33(69)16-14-31)60-44(71)24-58-46(72)29(7)59-52(78)42(25-67)65-51(77)40(22-43(56)70)62-48(74)38(18-27(3)4)63-53(79)45(30(8)68)66-47(73)35(55)21-32-23-57-36-12-10-9-11-34(32)36/h9-16,23,26-30,35,37-42,45,57,67-69H,17-22,24-25,55H2,1-8H3,(H2,56,70)(H,58,72)(H,59,78)(H,60,71)(H,61,76)(H,62,74)(H,63,79)(H,64,75)(H,65,77)(H,66,73)(H,80,81)/t29-,30+,35-,37-,38-,39-,40-,41-,42-,45-/m0/s1

>  <InChI Key>
JREYXTUFVSQVCZ-ZKEPBWIVSA-N

