
 CHEMBL414478

147152  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL414478

>  <PubChem CID>
10057017

>  <Formula>
C53H68N14O12

>  <Molecular Weight>
1093.213000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-[2-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-7-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C(C(=O)NC1=CC2=C(C=C1)NC(C(=O)N(C2)CC(=O)NC(CC3=CN=CN3)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)NC1=CC2=C(C=C1)N[C@H](C(=O)N(C2)CC(=O)N[C@@H](CC3=CN=CN3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C53H68N14O12/c1-29(2)45(65-47(73)38(10-6-18-58-53(55)56)63-46(72)36(54)24-44(70)71)49(75)60-33-14-17-37-32(22-33)26-66(50(76)39(61-37)20-31-12-15-35(68)16-13-31)27-43(69)62-40(23-34-25-57-28-59-34)51(77)67-19-7-11-42(67)48(74)64-41(52(78)79)21-30-8-4-3-5-9-30/h3-5,8-9,12-17,22,25,28-29,36,38-42,45,61,68H,6-7,10-11,18-21,23-24,26-27,54H2,1-2H3,(H,57,59)(H,60,75)(H,62,69)(H,63,72)(H,64,74)(H,65,73)(H,70,71)(H,78,79)(H4,55,56,58)/t36-,38-,39-,40-,41-,42-,45-/m0/s1

>  <InChI Key>
FVKAGOPTDOJBBC-QKRFPXMZSA-N

