
 CHEMBL415818

217221  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415818

>  <PubChem CID>
25091607

>  <Formula>
C71H108N24O14

>  <Molecular Weight>
1521.799000

>  <IUPAC Name>
(3R)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-6.0

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C71H108N24O14/c1-3-39(2)57(67(108)89-50(22-13-31-84-71(80)81)68(109)95-32-14-23-55(95)66(107)86-47(58(75)99)19-9-10-28-72)94-61(102)49(21-12-30-83-70(78)79)87-60(101)48(20-11-29-82-69(76)77)88-65(106)54(37-73)93-62(103)51(34-40-15-5-4-6-16-40)91-63(104)52(35-42-38-85-46-18-8-7-17-44(42)46)92-64(105)53(36-56(97)98)90-59(100)45(74)33-41-24-26-43(96)27-25-41/h4-8,15-18,24-27,38-39,45,47-55,57,85,96H,3,9-14,19-23,28-37,72-74H2,1-2H3,(H2,75,99)(H,86,107)(H,87,101)(H,88,106)(H,89,108)(H,90,100)(H,91,104)(H,92,105)(H,93,103)(H,94,102)(H,97,98)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t39-,45-,47-,48-,49-,50-,51-,52+,53+,54-,55-,57-/m0/s1

>  <InChI Key>
DKSBAVQKSKSMOJ-LINUJWJFSA-N

