
 CHEMBL3038106

181186  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3038106

>  <PubChem CID>
73357325

>  <Formula>
C58H89N19O14S

>  <Molecular Weight>
1308.529000

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

>  <XlogP>
-7.4

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
19

>  <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)C6CC(CN6C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)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]6C[C@@H](CN6C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)O)O

>  <InChI Std. ID>
InChI=1S/C58H89N19O14S/c59-38(15-6-18-66-56(60)61)48(83)72-39(16-7-19-67-57(62)63)51(86)77-29-36(80)24-45(77)54(89)76-28-35(79)23-43(76)50(85)69-26-46(81)71-41(25-37-14-9-21-92-37)49(84)73-42(31-78)52(87)75-27-33-11-5-4-10-32(33)22-44(75)53(88)74(34-12-2-1-3-13-34)30-47(82)70-40(55(90)91)17-8-20-68-58(64)65/h4-5,9-11,14,21,34-36,38-45,78-80H,1-3,6-8,12-13,15-20,22-31,59H2,(H,69,85)(H,70,82)(H,71,81)(H,72,83)(H,73,84)(H,90,91)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t35-,36-,38-,39-,40-,41-,42-,43+,44+,45+/m0/s1

>  <InChI Key>
UXDWPVCVOSDRRK-FZBSOYHWSA-N

