
 CHEMBL2304030

195198  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2304030

>  <PubChem CID>
70688943

>  <Formula>
C64H99N17O14S

>  <Molecular Weight>
1362.661000

>  <IUPAC Name>
methyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-1-[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C64H99N17O14S/c1-38(2)34-46(57(88)77-45(28-33-96-4)63(94)95-3)73-53(84)37-72-54(85)47(35-39-16-7-5-8-17-39)78-58(89)48(36-40-18-9-6-10-19-40)79-56(87)42(24-26-51(67)82)74-55(86)43(25-27-52(68)83)75-59(90)50-23-15-32-81(50)62(93)44(21-11-12-29-65)76-60(91)49-22-14-31-80(49)61(92)41(66)20-13-30-71-64(69)70/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,82)(H2,68,83)(H,72,85)(H,73,84)(H,74,86)(H,75,90)(H,76,91)(H,77,88)(H,78,89)(H,79,87)(H4,69,70,71)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+/m0/s1

>  <InChI Key>
CWWARWOPSKGELM-WRACQYSCSA-N

