
 CHEMBL405422

193195  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL405422

>  <PubChem CID>
44288033

>  <Formula>
C60H100N18O13S2

>  <Molecular Weight>
1345.693000

>  <IUPAC Name>
(2S)-2-[[(2R)-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-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)(C)SC)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)(C)SC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C60H100N18O13S2/c1-34(2)31-41(52(85)71-37(49(65)82)25-30-92-5)70-47(81)33-69-56(89)48(60(3,4)93-6)76-53(86)42(32-35-15-8-7-9-16-35)75-51(84)38(21-23-45(63)79)72-50(83)39(22-24-46(64)80)73-54(87)44-20-14-29-78(44)58(91)40(18-10-11-26-61)74-55(88)43-19-13-28-77(43)57(90)36(62)17-12-27-68-59(66)67/h7-9,15-16,34,36-44,48H,10-14,17-33,61-62H2,1-6H3,(H2,63,79)(H2,64,80)(H2,65,82)(H,69,89)(H,70,81)(H,71,85)(H,72,83)(H,73,87)(H,74,88)(H,75,84)(H,76,86)(H4,66,67,68)/t36-,37-,38-,39-,40-,41-,42-,43-,44+,48+/m0/s1

>  <InChI Key>
KTQLHGMKWNACND-LLTFUCSQSA-N

