
 CHEMBL439494

215218  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439494

>  <PubChem CID>
44354111

>  <Formula>
C69H108N20O18

>  <Molecular Weight>
1505.745000

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

>  <XlogP>
-7.4

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCC(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)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](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)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C69H108N20O18/c1-5-38(4)56(67(106)107)87-62(101)49(34-40-19-23-42(91)24-20-40)86-64(103)52-16-11-31-89(52)66(105)46(14-9-29-78-69(75)76)82-59(98)44(13-8-28-77-68(73)74)81-63(102)51-15-10-30-88(51)65(104)45(12-6-7-27-70)83-61(100)50(35-53(72)92)80-54(93)36-79-58(97)48(33-39-17-21-41(90)22-18-39)85-60(99)47(32-37(2)3)84-57(96)43(71)25-26-55(94)95/h17-24,37-38,43-52,56,90-91H,5-16,25-36,70-71H2,1-4H3,(H2,72,92)(H,79,97)(H,80,93)(H,81,102)(H,82,98)(H,83,100)(H,84,96)(H,85,99)(H,86,103)(H,87,101)(H,94,95)(H,106,107)(H4,73,74,77)(H4,75,76,78)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-/m0/s1

>  <InChI Key>
PIFPEOIFYCDCNA-TXSOCPGVSA-N

