
 CHEMBL3038096

179183  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3038096

>  <PubChem CID>
73348186

>  <Formula>
C57H89N19O13S

>  <Molecular Weight>
1280.519000

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

>  <XlogP>
-6.2

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCC(CC1)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=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](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)O

>  <InChI Std. ID>
InChI=1S/C57H89N19O13S/c58-37(17-7-21-65-55(59)60)47(81)71-38(18-8-22-66-56(61)62)51(85)74-24-10-20-43(74)53(87)76-30-35(78)27-44(76)50(84)68-29-45(79)70-40(28-36-16-11-25-90-36)48(82)73-42(32-77)49(83)72-41(26-33-12-3-1-4-13-33)52(86)75(34-14-5-2-6-15-34)31-46(80)69-39(54(88)89)19-9-23-67-57(63)64/h1,3-4,11-13,16,25,34-35,37-44,77-78H,2,5-10,14-15,17-24,26-32,58H2,(H,68,84)(H,69,80)(H,70,79)(H,71,81)(H,72,83)(H,73,82)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t35-,37+,38+,39+,40+,41-,42+,43+,44+/m1/s1

>  <InChI Key>
GLGIPOFSNUBXAM-QSBTYHCNSA-N

