
 CHEMBL438724

214215  0  0  0  0  0  0  0  0999 V2000
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101213  1  0  0  0
101214  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL438724

>  <PubChem CID>
44267068

>  <Formula>
C67H113N17O17

>  <Molecular Weight>
1428.743000

>  <IUPAC Name>
(4S)-4-[[(8S)-8-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,5S,8S,17R)-17-acetamido-5-(1H-imidazol-5-ylmethyl)-2-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-10-methyl-7-oxo-2-propan-2-ylundecanoyl]amino]-5-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C1CCCCNC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CN=CN2)C)NC(=O)C)C(C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCCC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CN=CN2)C)NC(=O)C)C(C)C

>  <InChI Std. ID>
InChI=1S/C67H113N17O17/c1-12-37(7)55(57(70)91)83-67(101)56(38(8)13-2)84-64(98)47(25-27-54(89)90)78-60(94)43(36(5)6)20-14-15-23-51(86)48(30-35(3)4)80-62(96)44(21-16-18-28-68)77-58(92)39(9)75-65(99)50(32-52(69)87)82-63(97)45-22-17-19-29-72-53(88)26-24-46(76-41(11)85)61(95)74-40(10)59(93)81-49(66(100)79-45)31-42-33-71-34-73-42/h33-40,43-50,55-56H,12-32,68H2,1-11H3,(H2,69,87)(H2,70,91)(H,71,73)(H,72,88)(H,74,95)(H,75,99)(H,76,85)(H,77,92)(H,78,94)(H,79,100)(H,80,96)(H,81,93)(H,82,97)(H,83,101)(H,84,98)(H,89,90)/t37-,38-,39+,40-,43?,44-,45-,46+,47-,48-,49-,50-,55-,56-/m0/s1

>  <InChI Key>
ANCKUCKTAIGDLE-YNFQJCBDSA-N

