
 CHEMBL3634925

185189  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3634925

>  <PubChem CID>
122196448

>  <Formula>
C62H90N20O13

>  <Molecular Weight>
1323.529000

>  <IUPAC Name>
(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(CNC(=O)CC(C(=O)N1)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NCC4=CC=CC=C4)C(=O)NC(CCCN=C(N)N)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)N)CCCN=C(N)N

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)NC(CNC(=O)C[C@H](C(=O)N1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NCC4=CC=CC=C4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C62H90N20O13/c1-36-53(88)78-42(18-10-26-69-61(65)66)55(90)81-47(58(93)79-43(19-11-27-70-62(67)68)60(95)82-28-12-20-48(82)59(94)77-41(52(64)87)17-8-9-25-63)33-72-49(84)31-46(56(91)75-36)80-57(92)45(30-37-13-4-2-5-14-37)76-51(86)35-73-50(85)34-74-54(89)44(29-38-21-23-40(83)24-22-38)71-32-39-15-6-3-7-16-39/h2-7,13-16,21-24,36,41-48,71,83H,8-12,17-20,25-35,63H2,1H3,(H2,64,87)(H,72,84)(H,73,85)(H,74,89)(H,75,91)(H,76,86)(H,77,94)(H,78,88)(H,79,93)(H,80,92)(H,81,90)(H4,65,66,69)(H4,67,68,70)/t36-,41-,42-,43-,44-,45-,46+,47?,48-/m0/s1

>  <InChI Key>
DVYBTAMPKHEDRC-GABXCANPSA-N

