
 CHEMBL1802415

151153  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802415

>  <PubChem CID>
56673334

>  <Formula>
C49H72N18O11S

>  <Molecular Weight>
1121.290000

>  <IUPAC Name>
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[2-[[(2R)-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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-6.1

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C(=O)NCC(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C49H72N18O11S/c1-27(61-45(76)36(22-30-23-56-26-60-30)66-42(73)31(50)16-17-39(69)70)41(72)59-24-38(68)62-37(25-79)47(78)64-33(15-9-19-58-49(54)55)44(75)67-35(21-29-12-6-3-7-13-29)46(77)63-32(14-8-18-57-48(52)53)43(74)65-34(40(51)71)20-28-10-4-2-5-11-28/h2-7,10-13,23,26-27,31-37,79H,8-9,14-22,24-25,50H2,1H3,(H2,51,71)(H,56,60)(H,59,72)(H,61,76)(H,62,68)(H,63,77)(H,64,78)(H,65,74)(H,66,73)(H,67,75)(H,69,70)(H4,52,53,57)(H4,54,55,58)/t27-,31-,32-,33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
BBBBSCNUUGJHQH-IFUGPJDHSA-N

