
 CHEMBL411176

142144  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411176

>  <PubChem CID>
44271443

>  <Formula>
C50H70N10O10S2

>  <Molecular Weight>
1035.290000

>  <IUPAC Name>
methyl (2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylsulfanyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)SCCNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)OCC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)OC)SCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C50H70N10O10S2/c1-32(2)27-41(47(66)57-37(22-25-71-4)48(67)69-3)72-26-24-54-43(62)38(28-33-15-8-5-9-16-33)58-45(64)39(29-34-17-10-6-11-18-34)59-44(63)36(21-14-23-55-49(52)53)56-46(65)40(30-42(51)61)60-50(68)70-31-35-19-12-7-13-20-35/h5-13,15-20,32,36-41H,14,21-31H2,1-4H3,(H2,51,61)(H,54,62)(H,56,65)(H,57,66)(H,58,64)(H,59,63)(H,60,68)(H4,52,53,55)/t36-,37+,38-,39+,40-,41-/m0/s1

>  <InChI Key>
BLIFGMKEECDCML-JNBYTXRKSA-N

