
 CHEMBL3356082

145148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3356082

>  <PubChem CID>
118721282

>  <Formula>
C51H71N13O10

>  <Molecular Weight>
1026.210000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C51H71N13O10/c1-29(2)24-38(62-48(72)40(27-32-14-8-5-9-15-32)61-44(68)35(52)25-33-18-20-34(65)21-19-33)47(71)63-39(26-31-12-6-4-7-13-31)46(70)58-30(3)50(74)64-23-11-17-41(64)49(73)59-36(16-10-22-57-51(55)56)45(69)60-37(43(54)67)28-42(53)66/h4-9,12-15,18-21,29-30,35-41,65H,10-11,16-17,22-28,52H2,1-3H3,(H2,53,66)(H2,54,67)(H,58,70)(H,59,73)(H,60,69)(H,61,68)(H,62,72)(H,63,71)(H4,55,56,57)/t30-,35-,36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
ODHCNHMXLLLMPG-OLDVANGTSA-N

