
 CHEMBL1766942

124125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1766942

>  <PubChem CID>
52951376

>  <Formula>
C39H66N12O7

>  <Molecular Weight>
815.034000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-(2-phenylethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)CN(CCC1=CC=CC=C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CN(CCC1=CC=CC=C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C39H66N12O7/c1-5-25(4)32(34(54)48-29(37(57)58)22-24(2)3)49-31(52)23-50(21-17-26-12-7-6-8-13-26)36(56)30-16-11-20-51(30)35(55)28(15-10-19-46-39(43)44)47-33(53)27(40)14-9-18-45-38(41)42/h6-8,12-13,24-25,27-30,32H,5,9-11,14-23,40H2,1-4H3,(H,47,53)(H,48,54)(H,49,52)(H,57,58)(H4,41,42,45)(H4,43,44,46)/t25-,27-,28-,29-,30-,32-/m0/s1

>  <InChI Key>
DZORUALHNFLLAP-KZECFEFESA-N

