
 CHEMBL3759820

223226  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3759820

>  <PubChem CID>
127029245

>  <Formula>
C75H117N19O12

>  <Molecular Weight>
1476.882000

>  <IUPAC Name>
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)NC(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)C(=O)C4=CN=CC=C4

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)NC(C)(C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)C(=O)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C75H117N19O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-83-62(96)48-93(70(104)53-34-26-38-82-47-53)49-63(97)92-75(4,5)72(106)91-59(45-52-32-23-20-24-33-52)68(102)89-57(43-50(2)3)66(100)90-58(44-51-30-21-19-22-31-51)67(101)87-55(36-28-41-85-74(80)81)71(105)94-42-29-37-60(94)69(103)86-54(35-27-40-84-73(78)79)65(99)88-56(64(77)98)46-61(76)95/h19-24,26,30-34,38,47,50,54-60H,6-18,25,27-29,35-37,39-46,48-49H2,1-5H3,(H2,76,95)(H2,77,98)(H,83,96)(H,86,103)(H,87,101)(H,88,99)(H,89,102)(H,90,100)(H,91,106)(H,92,97)(H4,78,79,84)(H4,80,81,85)/t54-,55-,56-,57-,58-,59-,60-/m0/s1

>  <InChI Key>
WLCCAYLWTHJGKL-NRNPVHEPSA-N

