
 CHEMBL266264

174178  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  94   2
M  CHG  2  93   1  94  -1
M  END

>  <Chemical Name>
CHEMBL266264

>  <PubChem CID>
44297506

>  <Formula>
C61H80N20O13

>  <Molecular Weight>
1301.438000

>  <IUPAC Name>
(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(4-azidobenzoyl)-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CN(C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N)C(=O)C5=CC=C(C=C5)N=[N+]=[N-]

>  <Isomeric SMILES>
CN([C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N)C(=O)C5=CC=C(C=C5)N=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C61H80N20O13/c1-80(58(93)37-17-19-38(20-18-37)78-79-69)48(32-36-15-23-40(83)24-16-36)57(92)77-45(31-34-8-3-2-4-9-34)54(89)72-42(25-26-49(62)84)53(88)76-46(33-50(63)85)55(90)74-43(11-6-28-71-61(67)68)59(94)81-29-7-12-47(81)56(91)73-41(10-5-27-70-60(65)66)52(87)75-44(51(64)86)30-35-13-21-39(82)22-14-35/h2-4,8-9,13-24,41-48,82-83H,5-7,10-12,25-33H2,1H3,(H2,62,84)(H2,63,85)(H2,64,86)(H,72,89)(H,73,91)(H,74,90)(H,75,87)(H,76,88)(H,77,92)(H4,65,66,70)(H4,67,68,71)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

>  <InChI Key>
ARYMBKMCVZHZTE-VTWSTLNFSA-N

