
 SCHEMBL8368801

145149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL8368801

>  <PubChem CID>
49847198

>  <Formula>
C50H69N17O9

>  <Molecular Weight>
1052.212000

>  <IUPAC Name>
(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[(4-cyanophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C1=O)CC3=CC=C(C=C3)C#N)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C1=O)CC3=CC=C(C=C3)C#N)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C50H69N17O9/c1-28(68)61-35(11-5-21-58-49(53)54)43(71)64-37-18-19-41(69)57-20-4-10-34(42(52)70)62-46(74)39(25-31-27-60-33-9-3-2-8-32(31)33)65-44(72)36(12-6-22-59-50(55)56)63-45(73)38(24-29-14-16-30(26-51)17-15-29)66-47(75)40-13-7-23-67(40)48(37)76/h2-3,8-9,14-17,27,34-40,60H,4-7,10-13,18-25H2,1H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,74)(H,63,73)(H,64,71)(H,65,72)(H,66,75)(H4,53,54,58)(H4,55,56,59)/t34-,35-,36-,37-,38+,39-,40-/m0/s1

>  <InChI Key>
BNFUXYDGIWJQJN-IJRTVYNZSA-N

