
 CHEMBL339127

146146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL339127

>  <PubChem CID>
44353033

>  <Formula>
C43H77N13O12S

>  <Molecular Weight>
1000.228000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1CCCCC1)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1CCCCC1)N

>  <InChI Std. ID>
InChI=1S/C43H77N13O12S/c1-24(2)20-31(37(62)50-23-34(58)51-30(42(67)68)13-9-18-49-43(47)48)55-39(64)28(14-15-33(46)57)53-40(65)29(16-19-69-3)54-41(66)32(22-35(59)60)56-38(63)27(12-7-8-17-44)52-36(61)26(45)21-25-10-5-4-6-11-25/h24-32H,4-23,44-45H2,1-3H3,(H2,46,57)(H,50,62)(H,51,58)(H,52,61)(H,53,65)(H,54,66)(H,55,64)(H,56,63)(H,59,60)(H,67,68)(H4,47,48,49)/t26-,27+,28+,29+,30+,31+,32+/m1/s1

>  <InChI Key>
AMMJRJPLBBPKBU-AILGIMQKSA-N

