
 CHEMBL3634918

188191  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3634918

>  <PubChem CID>
122196441

>  <Formula>
C59H93N23O13

>  <Molecular Weight>
1332.541000

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

>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CNC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC3CC(=O)NCC(NC(=O)C(NC(=O)C(NC3=O)CCCN=C(N)N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)N

>  <Isomeric SMILES>
CN[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3CC(=O)NCC(NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCN=C(N)N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N

>  <InChI Std. ID>
InChI=1S/C59H93N23O13/c1-68-40(27-34-18-20-35(83)21-19-34)49(88)74-31-46(85)73-32-47(86)75-41(28-33-11-3-2-4-12-33)52(91)80-42-29-45(84)72-30-43(81-51(90)38(15-8-24-70-58(64)65)77-50(89)37(78-53(42)92)14-7-23-69-57(62)63)54(93)79-39(16-9-25-71-59(66)67)56(95)82-26-10-17-44(82)55(94)76-36(48(61)87)13-5-6-22-60/h2-4,11-12,18-21,36-44,68,83H,5-10,13-17,22-32,60H2,1H3,(H2,61,87)(H,72,84)(H,73,85)(H,74,88)(H,75,86)(H,76,94)(H,77,89)(H,78,92)(H,79,93)(H,80,91)(H,81,90)(H4,62,63,69)(H4,64,65,70)(H4,66,67,71)/t36-,37-,38-,39-,40-,41-,42+,43?,44-/m0/s1

>  <InChI Key>
CDXIWSABSXHQPA-APIUDFROSA-N

