
 CHEMBL1802374

126128  0  0  0  0  0  0  0  0999 V2000
   10.7437    9.0159   15.6179 C   0  0  0  0  0
   10.5139    9.8859   14.3699 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1802374

>  <PubChem CID>
56662955

>  <Formula>
C45H61N11O9

>  <Molecular Weight>
900.051000

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

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)C(=O)NCC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)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

>  <InChI Std. ID>
InChI=1S/C45H61N11O9/c1-45(2,3)43(65)51-25-36(58)50-26-37(59)52-33(23-29-16-9-5-10-17-29)40(62)56-35(27-57)42(64)55-34(24-30-18-11-6-12-19-30)41(63)53-31(20-13-21-49-44(47)48)39(61)54-32(38(46)60)22-28-14-7-4-8-15-28/h4-12,14-19,31-35,57H,13,20-27H2,1-3H3,(H2,46,60)(H,50,58)(H,51,65)(H,52,59)(H,53,63)(H,54,61)(H,55,64)(H,56,62)(H4,47,48,49)/t31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
GUTACSUAVHYKRB-ZZTWKDBPSA-N

