
 CHEMBL3261767

187189  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3261767

>  <PubChem CID>
90656628

>  <Formula>
C55H96N22O13S

>  <Molecular Weight>
1305.574000

>  <IUPAC Name>
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

>  <XlogP>
-6.8

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C55H96N22O13S/c1-30(2)24-37(73-47(84)35(11-6-19-65-54(60)61)71-52(89)41-14-9-22-77(41)53(90)36(12-7-20-66-55(62)63)72-45(82)32(57)15-16-42(58)79)48(85)75-39(28-78)50(87)74-38(25-31-26-64-29-68-31)49(86)70-34(10-4-5-18-56)46(83)67-27-43(80)76-21-8-13-40(76)51(88)69-33(44(59)81)17-23-91-3/h26,29-30,32-41,78H,4-25,27-28,56-57H2,1-3H3,(H2,58,79)(H2,59,81)(H,64,68)(H,67,83)(H,69,88)(H,70,86)(H,71,89)(H,72,82)(H,73,84)(H,74,87)(H,75,85)(H4,60,61,65)(H4,62,63,66)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
BMDAHHUHGIZWBB-CJSHHNLHSA-N

