
 CHEMBL405645

195196  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL405645

>  <PubChem CID>
44414340

>  <Formula>
C60H98N22O15

>  <Molecular Weight>
1367.583000

>  <IUPAC Name>
(2S)-6-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]hexanamide

>  <XlogP>
-7.3

>  <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(CCCCN)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](CCCCN)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/C60H98N22O15/c1-33(74-46(86)31-73-58(97)48(35(3)84)82-56(95)43(28-37-17-8-5-9-18-37)76-47(87)30-71-45(85)29-72-52(91)38(63)27-36-15-6-4-7-16-36)50(89)78-42(22-14-26-70-60(67)68)54(93)80-40(20-12-24-62)55(94)81-44(32-83)57(96)75-34(2)51(90)79-41(21-13-25-69-59(65)66)53(92)77-39(49(64)88)19-10-11-23-61/h4-9,15-18,33-35,38-44,48,83-84H,10-14,19-32,61-63H2,1-3H3,(H2,64,88)(H,71,85)(H,72,91)(H,73,97)(H,74,86)(H,75,96)(H,76,87)(H,77,92)(H,78,89)(H,79,90)(H,80,93)(H,81,94)(H,82,95)(H4,65,66,69)(H4,67,68,70)/t33-,34-,35+,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1

>  <InChI Key>
MQWVPDARSJDVSG-RWDFPFHBSA-N

