
 CHEMBL3971054

144147  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3971054

>  <PubChem CID>
134153890

>  <Formula>
C48H69ClN16O10

>  <Molecular Weight>
1065.632000

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

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
15

>  <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=C4)Cl)O

>  <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=C4)Cl)O

>  <InChI Std. ID>
InChI=1S/C48H69ClN16O10/c1-25(66)39-46(75)64-36(22-27-9-5-10-29(49)21-27)44(73)61-34(15-8-20-57-48(53)54)42(71)63-37(23-28-24-58-31-12-4-3-11-30(28)31)45(74)60-32(40(50)69)13-6-18-55-38(68)17-16-35(43(72)65-39)62-41(70)33(59-26(2)67)14-7-19-56-47(51)52/h3-5,9-12,21,24-25,32-37,39,58,66H,6-8,13-20,22-23H2,1-2H3,(H2,50,69)(H,55,68)(H,59,67)(H,60,74)(H,61,73)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t25-,32+,33+,34+,35+,36-,37+,39+/m0/s1

>  <InChI Key>
AWKJUBFDTQDCHX-PANKWCGZSA-N

