
 CHEMBL408796

170171  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL408796

>  <PubChem CID>
10351296

>  <Formula>
C55H88N14O13

>  <Molecular Weight>
1153.394000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-1.800

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C55H88N14O13/c1-31(2)23-40(49(76)62-28-45(72)63-39(54(81)82)16-12-22-60-55(58)59)66-51(78)42(25-33(5)6)67-50(77)41(24-32(3)4)64-46(73)29-61-48(75)38(15-10-11-21-56)65-52(79)43(27-34-13-8-7-9-14-34)68-53(80)44(30-70)69-47(74)37(57)26-35-17-19-36(71)20-18-35/h7-9,13-14,17-20,31-33,37-44,70-71H,10-12,15-16,21-30,56-57H2,1-6H3,(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H,65,79)(H,66,78)(H,67,77)(H,68,80)(H,69,74)(H,81,82)(H4,58,59,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

>  <InChI Key>
DMHCDRKWXHFBKY-YTAGXALCSA-N

