
 CHEMBL1802422

177179  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802422

>  <PubChem CID>
53363187

>  <Formula>
C58H89N19O11

>  <Molecular Weight>
1228.472000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-6-amino-1-[[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]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
16

>  <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)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N

>  <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)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C58H89N19O11/c59-26-12-10-23-40(73-52(84)41(24-11-13-27-60)72-50(82)39(61)22-14-28-67-57(63)64)51(83)70-33-47(79)69-34-48(80)71-44(31-37-18-6-2-7-19-37)54(86)77-46(35-78)56(88)76-45(32-38-20-8-3-9-21-38)55(87)74-42(25-15-29-68-58(65)66)53(85)75-43(49(62)81)30-36-16-4-1-5-17-36/h1-9,16-21,39-46,78H,10-15,22-35,59-61H2,(H2,62,81)(H,69,79)(H,70,83)(H,71,80)(H,72,82)(H,73,84)(H,74,87)(H,75,85)(H,76,88)(H,77,86)(H4,63,64,67)(H4,65,66,68)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

>  <InChI Key>
QMMFUFPGYOFWRB-QVWIHFFISA-N

