
 CHEMBL412980

232235  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412980

>  <PubChem CID>
44385633

>  <Formula>
C75H118N20O19

>  <Molecular Weight>
1603.890000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C75H118N20O19/c1-8-42(6)61(70(110)92-56(73(113)114)36-41(4)5)93-67(107)54(38-45-22-26-47(98)27-23-45)91-69(109)58-19-14-34-95(58)72(112)51(17-12-32-83-75(80)81)87-62(102)48(16-11-31-82-74(78)79)86-68(108)57-18-13-33-94(57)71(111)50(15-9-10-30-76)88-66(106)55(39-59(77)99)90-63(103)49(28-29-60(100)101)85-65(105)53(37-44-20-24-46(97)25-21-44)89-64(104)52(35-40(2)3)84-43(7)96/h20-27,40-42,48-58,61,97-98H,8-19,28-39,76H2,1-7H3,(H2,77,99)(H,84,96)(H,85,105)(H,86,108)(H,87,102)(H,88,106)(H,89,104)(H,90,103)(H,91,109)(H,92,110)(H,93,107)(H,100,101)(H,113,114)(H4,78,79,82)(H4,80,81,83)/t42-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,61+/m1/s1

>  <InChI Key>
HZOYLPFKACREDG-AASOTOJGSA-N

