
 CHEMBL441206

216222  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL441206

>  <PubChem CID>
44297676

>  <Formula>
C75H109N19O13

>  <Molecular Weight>
1484.817000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-propylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCCC1(CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)C(=O)NC(CC(C)C)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N

>  <Isomeric SMILES>
CCC[C@]1(CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N

>  <InChI Std. ID>
InChI=1S/C75H109N19O13/c1-4-33-75(73(107)91-56(40-45(2)3)66(100)88-55(63(80)97)43-48-44-84-51-25-12-11-23-49(48)51)34-18-39-94(75)72(106)58(42-47-21-9-6-10-22-47)90-67(101)57(41-46-19-7-5-8-20-46)89-65(99)52(29-31-61(78)95)85-64(98)53(30-32-62(79)96)86-68(102)60-28-17-38-93(60)71(105)54(26-13-14-35-76)87-69(103)59-27-16-37-92(59)70(104)50(77)24-15-36-83-74(81)82/h5-12,19-23,25,44-45,50,52-60,84H,4,13-18,24,26-43,76-77H2,1-3H3,(H2,78,95)(H2,79,96)(H2,80,97)(H,85,98)(H,86,102)(H,87,103)(H,88,100)(H,89,99)(H,90,101)(H,91,107)(H4,81,82,83)/t50-,52-,53-,54-,55-,56+,57-,58-,59-,60-,75-/m0/s1

>  <InChI Key>
AEYFNWJXTNMCEQ-BSZXZIRWSA-N

