
 CHEMBL265155

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

>  <Chemical Name>
CHEMBL265155

>  <PubChem CID>
44288099

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

>  <XlogP>
-2.9

>  <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(CCCSC)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](CCCSC)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/c1-35(2)32-43(54(86)71-38(50(65)82)25-31-93-4)70-49(81)34-69-51(83)39(18-13-30-92-3)72-55(87)44(33-36-14-6-5-7-15-36)76-53(85)40(21-23-47(63)79)73-52(84)41(22-24-48(64)80)74-56(88)46-20-12-29-78(46)59(91)42(17-8-9-26-61)75-57(89)45-19-11-28-77(45)58(90)37(62)16-10-27-68-60(66)67/h5-7,14-15,35,37-46H,8-13,16-34,61-62H2,1-4H3,(H2,63,79)(H2,64,80)(H2,65,82)(H,69,83)(H,70,81)(H,71,86)(H,72,87)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H4,66,67,68)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1

>  <InChI Key>
KILCFUOZURTGJR-HMRYRWBASA-N

