
 CHEMBL3038098

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

>  <Chemical Name>
CHEMBL3038098

>  <PubChem CID>
73346673

>  <Formula>
C59H91N19O13S

>  <Molecular Weight>
1306.557000

>  <IUPAC Name>
(2S)-2-[[2-[[(3R)-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]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(cyclohexylmethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-5.9

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCC(CC1)CN(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C2CC3=CC=CC=C3CN2C(=O)C(CO)NC(=O)C(CC4=CC=CS4)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)CN(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=CS4)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/C59H91N19O13S/c60-39(16-6-20-67-57(61)62)49(83)73-40(17-7-21-68-58(63)64)52(86)76-23-9-19-44(76)55(89)78-31-37(80)26-45(78)51(85)70-28-47(81)72-42(27-38-15-10-24-92-38)50(84)74-43(33-79)53(87)77-30-36-14-5-4-13-35(36)25-46(77)54(88)75(29-34-11-2-1-3-12-34)32-48(82)71-41(56(90)91)18-8-22-69-59(65)66/h4-5,10,13-15,24,34,37,39-46,79-80H,1-3,6-9,11-12,16-23,25-33,60H2,(H,70,85)(H,71,82)(H,72,81)(H,73,83)(H,74,84)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t37-,39+,40+,41+,42+,43+,44+,45+,46-/m1/s1

>  <InChI Key>
BFUVWSMFTLHCHD-RMQYAMEJSA-N

