
 CHEMBL2170400

129132  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170400

>  <PubChem CID>
71462363

>  <Formula>
C46H64N12O7

>  <Molecular Weight>
897.095000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CCC(CC1)CN(CC(=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)CN(CC(=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/C46H64N12O7/c47-27-39(59)52-28-40(60)53-38(26-33-18-9-3-10-19-33)45(65)57-58(29-34-20-11-4-12-21-34)30-41(61)54-37(25-32-16-7-2-8-17-32)44(64)55-35(22-13-23-51-46(49)50)43(63)56-36(42(48)62)24-31-14-5-1-6-15-31/h1-3,5-10,14-19,34-38H,4,11-13,20-30,47H2,(H2,48,62)(H,52,59)(H,53,60)(H,54,61)(H,55,64)(H,56,63)(H,57,65)(H4,49,50,51)/t35-,36-,37-,38-/m0/s1

>  <InChI Key>
BECPCADPGQOINQ-ZQWQDMLBSA-N

