
 CHEMBL2028953

137141  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2028953

>  <PubChem CID>
70685710

>  <Formula>
C50H62N14O11

>  <Molecular Weight>
1035.133000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C50H62N14O11/c1-28(65)59-38(21-30-13-15-33(66)16-14-30)47(73)61-37(17-18-43(68)69)46(72)64-41(23-32-25-54-27-58-32)49(75)62-39(20-29-8-3-2-4-9-29)48(74)60-36(12-7-19-55-50(52)53)45(71)63-40(44(70)57-26-42(51)67)22-31-24-56-35-11-6-5-10-34(31)35/h2-6,8-11,13-16,24-25,27,36-41,56,66H,7,12,17-23,26H2,1H3,(H2,51,67)(H,54,58)(H,57,70)(H,59,65)(H,60,74)(H,61,73)(H,62,75)(H,63,71)(H,64,72)(H,68,69)(H4,52,53,55)/t36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
AOXKTUGUXAQYLD-SKGSPYGFSA-N

