
 CHEMBL407073

168175  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL407073

>  <PubChem CID>
44375128

>  <Formula>
C64H80FN13O10

>  <Molecular Weight>
1210.423000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2R)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CC(CN5C(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)CCC8=CC=C(C=C8)F)O

>  <Isomeric SMILES>
CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CC(CN5C(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)CCC8=CC=C(C=C8)F)O

>  <InChI Std. ID>
InChI=1S/C64H80FN13O10/c1-4-68-60(85)54-16-10-28-77(54)62(87)49(15-9-27-69-64(66)67)73-57(82)50(29-37(2)3)74-59(84)52(31-40-34-70-47-13-7-5-11-45(40)47)75-58(83)51(30-39-19-24-43(79)25-20-39)76-61(86)55-33-44(80)36-78(55)63(88)53(32-41-35-71-48-14-8-6-12-46(41)48)72-56(81)26-21-38-17-22-42(65)23-18-38/h5-8,11-14,17-20,22-25,34-35,37,44,49-55,70-71,79-80H,4,9-10,15-16,21,26-33,36H2,1-3H3,(H,68,85)(H,72,81)(H,73,82)(H,74,84)(H,75,83)(H,76,86)(H4,66,67,69)/t44?,49-,50-,51-,52+,53-,54+,55-/m0/s1

>  <InChI Key>
BVMFWZALHZIKAK-GHGRYVAGSA-N

