
 CHEMBL3929099

157161  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3929099

>  <PubChem CID>
134141551

>  <Formula>
C55H75ClN16O10

>  <Molecular Weight>
1155.757000

>  <IUPAC Name>
(2R,5S,8R,11R,14R,22R)-22-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-[(1S)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCNC(=O)CCC(C(=O)N1)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4Cl)OCC5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=O)CC[C@H](C(=O)N1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4Cl)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C55H75ClN16O10/c1-31(82-30-33-13-4-3-5-14-33)46-53(81)71-43(27-34-15-6-8-17-37(34)56)52(80)68-41(21-12-26-64-55(60)61)49(77)70-44(28-35-29-65-38-18-9-7-16-36(35)38)51(79)67-39(47(57)75)19-10-24-62-45(74)23-22-42(50(78)72-46)69-48(76)40(66-32(2)73)20-11-25-63-54(58)59/h3-9,13-18,29,31,39-44,46,65H,10-12,19-28,30H2,1-2H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,80)(H,69,76)(H,70,77)(H,71,81)(H,72,78)(H4,58,59,63)(H4,60,61,64)/t31-,39+,40+,41+,42+,43-,44+,46+/m0/s1

>  <InChI Key>
BPRBXYIGPSSVII-NFCQZWOBSA-N

