
 CHEMBL2028979

182187  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2028979

>  <PubChem CID>
70683601

>  <Formula>
C60H91N19O12

>  <Molecular Weight>
1270.509000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-4.9

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C5CCCN5C(=O)C6CCCN6C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@H](N2C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C60H91N19O12/c61-38(19-9-25-68-58(62)63)49(82)73-39(20-10-26-69-59(64)65)54(87)78-29-13-24-46(78)56(89)77-28-12-23-45(77)52(85)71-33-48(81)72-41(30-35-14-3-1-4-15-35)50(83)76-43(34-80)51(84)75-42(31-36-16-5-2-6-17-36)55(88)79-44-22-8-7-18-37(44)32-47(79)53(86)74-40(57(90)91)21-11-27-70-60(66)67/h1-6,14-17,37-47,80H,7-13,18-34,61H2,(H,71,85)(H,72,81)(H,73,82)(H,74,86)(H,75,84)(H,76,83)(H,90,91)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t37?,38-,39+,40+,41+,42-,43+,44?,45+,46+,47+/m1/s1

>  <InChI Key>
DHNTXOZYACLFNG-ZGAVVQICSA-N

