
 CHEMBL3759714

197199  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3759714

>  <PubChem CID>
127026380

>  <Formula>
C65H106N16O10

>  <Molecular Weight>
1271.665000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=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

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=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

>  <InChI Std. ID>
InChI=1S/C65H106N16O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-35-54(83)80-65(4,5)62(91)79-51(41-45-30-22-19-23-31-45)59(88)77-49(39-43(2)3)57(86)78-50(40-44-28-20-18-21-29-44)58(87)75-47(33-26-37-73-64(70)71)61(90)81-38-27-34-52(81)60(89)74-46(32-25-36-72-63(68)69)56(85)76-48(55(67)84)42-53(66)82/h18-23,28-31,43,46-52H,6-17,24-27,32-42H2,1-5H3,(H2,66,82)(H2,67,84)(H,74,89)(H,75,87)(H,76,85)(H,77,88)(H,78,86)(H,79,91)(H,80,83)(H4,68,69,72)(H4,70,71,73)/t46-,47-,48-,49-,50-,51-,52-/m0/s1

>  <InChI Key>
BQBLRVAWYXTIRR-IURAFAQNSA-N

