
 CHEMBL2372283

183188  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372283

>  <PubChem CID>
73354747

>  <Formula>
C60H91N19O13

>  <Molecular Weight>
1286.508000

>  <IUPAC Name>
(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.2

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1CCC(CC1)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C2CC3=CC=CC=C3CN2C(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C5CC(CN5C(=O)C6CCCN6C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

>  <Isomeric SMILES>
C1CCC(CC1)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@H]5C[C@@H](CN5C(=O)[C@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)O

>  <InChI Std. ID>
InChI=1S/C60H91N19O13/c61-40(19-9-23-68-58(62)63)50(84)74-41(20-10-24-69-59(64)65)53(87)76-26-12-22-45(76)55(89)79-32-39(81)29-46(79)52(86)71-30-48(82)73-43(27-35-13-3-1-4-14-35)51(85)75-44(34-80)54(88)78-31-37-16-8-7-15-36(37)28-47(78)56(90)77(38-17-5-2-6-18-38)33-49(83)72-42(57(91)92)21-11-25-70-60(66)67/h1,3-4,7-8,13-16,38-47,80-81H,2,5-6,9-12,17-34,61H2,(H,71,86)(H,72,83)(H,73,82)(H,74,84)(H,75,85)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t39-,40-,41-,42-,43-,44-,45+,46+,47+/m0/s1

>  <InChI Key>
HIVIYYXFNBXNOX-NATNQOKQSA-N

