
 CHEMBL1802371

127130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802371

>  <PubChem CID>
53363626

>  <Formula>
C46H63N11O7

>  <Molecular Weight>
882.080000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC(CC1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CN

>  <Isomeric SMILES>
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CN

>  <InChI Std. ID>
InChI=1S/C46H63N11O7/c47-28-39(58)52-29-40(59)53-36(25-31-16-7-2-8-17-31)43(62)56-38(27-33-20-11-4-12-21-33)45(64)57-37(26-32-18-9-3-10-19-32)44(63)54-34(22-13-23-51-46(49)50)42(61)55-35(41(48)60)24-30-14-5-1-6-15-30/h1-3,5-10,14-19,33-38H,4,11-13,20-29,47H2,(H2,48,60)(H,52,58)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,49,50,51)/t34-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
ISSQILKWQLKUBS-LQWITFIISA-N

