
 CHEMBL3315278

135137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3315278

>  <PubChem CID>
118708073

>  <Formula>
C45H68N14O8

>  <Molecular Weight>
933.129000

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

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)CCC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)CCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C45H68N14O8/c1-27(2)24-33(54-37(61)20-19-28-12-5-3-6-13-28)40(64)58-34(25-29-14-7-4-8-15-29)41(65)56-31(17-10-22-53-45(50)51)43(67)59-23-11-18-35(59)42(66)55-30(16-9-21-52-44(48)49)39(63)57-32(38(47)62)26-36(46)60/h3-8,12-15,27,30-35H,9-11,16-26H2,1-2H3,(H2,46,60)(H2,47,62)(H,54,61)(H,55,66)(H,56,65)(H,57,63)(H,58,64)(H4,48,49,52)(H4,50,51,53)/t30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
SIQFAEIXTGZXDF-LBBUGJAGSA-N

