
 CHEMBL2372276

192197  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372276

>  <PubChem CID>
73353239

>  <Formula>
C65H94N20O13

>  <Molecular Weight>
1363.594000

>  <IUPAC Name>
(2R)-2-[[(2S)-2-[[(2S)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-1-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)C5CCCN5C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CO)C(=O)[C@@H]5CCCN5C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C65H94N20O13/c66-42(22-10-28-73-62(67)68)54(89)80-46(35-40-18-6-2-7-19-40)56(91)78-43(23-11-29-74-63(69)70)59(94)84-32-15-27-51(84)60(95)83-31-14-26-50(83)58(93)76-37-52(87)77-45(34-39-16-4-1-5-17-39)55(90)81-48(38-86)53(88)49-25-13-33-85(49)65(98)82-47(36-41-20-8-3-9-21-41)57(92)79-44(61(96)97)24-12-30-75-64(71)72/h1-9,16-21,42-51,86H,10-15,22-38,66H2,(H,76,93)(H,77,87)(H,78,91)(H,79,92)(H,80,89)(H,81,90)(H,82,98)(H,96,97)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t42-,43-,44+,45-,46+,47-,48-,49-,50-,51-/m0/s1

>  <InChI Key>
COQNAUDJZKBTMO-OLKWYUCKSA-N

