
 CHEMBL263366

219222  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL263366

>  <PubChem CID>
44273020

>  <Formula>
C71H113N19O16

>  <Molecular Weight>
1488.802000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,5R,10S,14S)-14-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[(2S)-butan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-3,6,12,15-tetraoxo-1,4,7,11-tetrazacyclopentadecane-10-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

>  <XlogP>
-2.8

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CCC(C)C1C(=O)NCCC(NC(=O)CC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N)C(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O

>  <Isomeric SMILES>
CC[C@H](C)[C@@H]1C(=O)NCC[C@H](NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

>  <InChI Std. ID>
InChI=1S/C71H113N19O16/c1-7-42(6)59-68(103)77-31-27-49(69(104)90-32-16-22-55(90)67(102)84-47(19-11-13-28-72)61(96)86-51(33-40(2)3)63(98)85-50(70(105)106)20-12-14-29-73)81-56(92)37-54(66(101)83-48(62(97)89-59)21-15-30-78-71(75)76)88-64(99)52(34-41(4)5)87-65(100)53(36-43-17-9-8-10-18-43)82-58(94)39-79-57(93)38-80-60(95)46(74)35-44-23-25-45(91)26-24-44/h8-10,17-18,23-26,40-42,46-55,59,91H,7,11-16,19-22,27-39,72-74H2,1-6H3,(H,77,103)(H,79,93)(H,80,95)(H,81,92)(H,82,94)(H,83,101)(H,84,102)(H,85,98)(H,86,96)(H,87,100)(H,88,99)(H,89,97)(H,105,106)(H4,75,76,78)/t42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59+/m0/s1

>  <InChI Key>
ATJBGHAJWAUIGB-HUCZMNRHSA-N

