
 CHEMBL3038100

178183  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3038100

>  <PubChem CID>
73346674

>  <Formula>
C58H88N18O13S

>  <Molecular Weight>
1277.515000

>  <IUPAC Name>
(2S)-2-[[2-[cyclohexyl-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]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]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
14

>  <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=CS4)NC(=O)CNC(=O)C5CC(CN5C(=O)C6CCCN6C(=O)C(CCCN=C(N)N)NC(=O)CCCCN=C(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=CS4)NC(=O)CNC(=O)[C@H]5C[C@@H](CN5C(=O)[C@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCN=C(N)N)O

>  <InChI Std. ID>
InChI=1S/C58H88N18O13S/c59-56(60)65-21-7-6-20-46(79)69-39(17-8-22-66-57(61)62)51(84)73-24-10-19-43(73)53(86)76-31-37(78)27-44(76)50(83)68-29-47(80)71-41(28-38-16-11-25-90-38)49(82)72-42(33-77)52(85)75-30-35-13-5-4-12-34(35)26-45(75)54(87)74(36-14-2-1-3-15-36)32-48(81)70-40(55(88)89)18-9-23-67-58(63)64/h4-5,11-13,16,25,36-37,39-45,77-78H,1-3,6-10,14-15,17-24,26-33H2,(H,68,83)(H,69,79)(H,70,81)(H,71,80)(H,72,82)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t37-,39-,40-,41-,42-,43+,44+,45+/m0/s1

>  <InChI Key>
JNGLWYIRQKAUTE-FKJCGLDHSA-N

