
 CHEMBL2115376

197201  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2115376

>  <PubChem CID>
71454577

>  <Formula>
C65H100N18O13S

>  <Molecular Weight>
1373.688000

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

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C1CCC2=CC=CC=C12)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5C(=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@H]1CCC2=CC=CC=C12)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C65H100N18O13S/c1-37(2)34-47(58(90)76-43(55(70)87)28-33-97-3)75-53(86)36-74-62(94)54(41-23-22-39-16-7-8-17-40(39)41)81-59(91)48(35-38-14-5-4-6-15-38)80-57(89)44(24-26-51(68)84)77-56(88)45(25-27-52(69)85)78-60(92)50-21-13-32-83(50)64(96)46(19-9-10-29-66)79-61(93)49-20-12-31-82(49)63(95)42(67)18-11-30-73-65(71)72/h4-8,14-17,37,41-50,54H,9-13,18-36,66-67H2,1-3H3,(H2,68,84)(H2,69,85)(H2,70,87)(H,74,94)(H,75,86)(H,76,90)(H,77,88)(H,78,92)(H,79,93)(H,80,89)(H,81,91)(H4,71,72,73)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,54-/m0/s1

>  <InChI Key>
NUMNASDCUREGFZ-PCADEKDJSA-N

