
 CHEMBL219144

192193  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL219144

>  <PubChem CID>
44414365

>  <Formula>
C59H96N22O15

>  <Molecular Weight>
1353.556000

>  <IUPAC Name>
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanamide

>  <XlogP>
-7.7

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C59H96N22O15/c1-32(73-45(85)30-72-57(96)47(34(3)83)81-55(94)42(27-36-16-8-5-9-17-36)75-46(86)29-70-44(84)28-71-51(90)37(62)26-35-14-6-4-7-15-35)49(88)77-41(21-13-25-69-59(66)67)53(92)79-39(19-11-23-61)54(93)80-43(31-82)56(95)74-33(2)50(89)78-40(20-12-24-68-58(64)65)52(91)76-38(48(63)87)18-10-22-60/h4-9,14-17,32-34,37-43,47,82-83H,10-13,18-31,60-62H2,1-3H3,(H2,63,87)(H,70,84)(H,71,90)(H,72,96)(H,73,85)(H,74,95)(H,75,86)(H,76,91)(H,77,88)(H,78,89)(H,79,92)(H,80,93)(H,81,94)(H4,64,65,68)(H4,66,67,69)/t32-,33-,34+,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1

>  <InChI Key>
SBHTXFNOFYZUNA-IECOIUDPSA-N

