
 CHEMBL3667932

147150  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3667932

>  <PubChem CID>
49847126

>  <Formula>
C50H69N17O11

>  <Molecular Weight>
1084.210000

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

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
14

>  <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)C(NC1=O)CCC(=O)N)CC2=CC=C(C=C2)C#N)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)O

>  <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](NC1=O)CCC(=O)N)CC2=CC=C(C=C2)C#N)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)O

>  <InChI Std. ID>
InChI=1S/C50H69N17O11/c1-27(68)61-33(9-4-21-58-49(53)54)42(71)64-36-17-19-41(70)57-20-6-11-37(48(77)78)65-47(76)39(24-30-26-60-32-8-3-2-7-31(30)32)67-43(72)34(10-5-22-59-50(55)56)62-46(75)38(23-28-12-14-29(25-51)15-13-28)66-45(74)35(63-44(36)73)16-18-40(52)69/h2-3,7-8,12-15,26,33-39,60H,4-6,9-11,16-24H2,1H3,(H2,52,69)(H,57,70)(H,61,68)(H,62,75)(H,63,73)(H,64,71)(H,65,76)(H,66,74)(H,67,72)(H,77,78)(H4,53,54,58)(H4,55,56,59)/t33-,34-,35-,36-,37-,38+,39-/m0/s1

>  <InChI Key>
BFTHCBGAHXLIQX-OFDRTADWSA-N

