
 CHEMBL1802376

128131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802376

>  <PubChem CID>
56679996

>  <Formula>
C48H59N11O10

>  <Molecular Weight>
950.067000

>  <IUPAC Name>
benzyl N-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)OCC4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C48H59N11O10/c49-42(63)36(24-31-14-5-1-6-15-31)57-43(64)35(22-13-23-52-47(50)51)56-45(66)38(26-33-18-9-3-10-19-33)58-46(67)39(29-60)59-44(65)37(25-32-16-7-2-8-17-32)55-41(62)28-53-40(61)27-54-48(68)69-30-34-20-11-4-12-21-34/h1-12,14-21,35-39,60H,13,22-30H2,(H2,49,63)(H,53,61)(H,54,68)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H4,50,51,52)/t35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
KGXUUMWPGXSHMV-MQDBWYGVSA-N

