
 CHEMBL3038104

159164  0  0  0  0  0  0  0  0999 V2000
    3.1815    4.4615    4.0164 C   0  0  0  0  0
    3.0203    3.3917    2.9507 C   0  0  0  0  0
    4.2778    3.1788    2.1138 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3038104

>  <PubChem CID>
73348187

>  <Formula>
C52H79N15O12S

>  <Molecular Weight>
1138.357000

>  <IUPAC Name>
2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylamino)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]-cyclohexylamino]acetic acid

>  <XlogP>
-5.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCC(CC1)N(CC(=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(CCCNC(N)N)NC(=O)C(CCCN=C(N)N)N)O

>  <Isomeric SMILES>
C1CCC(CC1)N(CC(=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](CCCNC(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O

>  <InChI Std. ID>
InChI=1S/C52H79N15O12S/c53-35(15-6-18-58-51(54)55)44(73)62-36(16-7-19-59-52(56)57)47(76)64-20-8-17-39(64)49(78)67-27-33(69)23-40(67)46(75)60-25-42(70)61-37(24-34-14-9-21-80-34)45(74)63-38(29-68)48(77)66-26-31-11-5-4-10-30(31)22-41(66)50(79)65(28-43(71)72)32-12-2-1-3-13-32/h4-5,9-11,14,21,32-33,35-41,52,59,68-69H,1-3,6-8,12-13,15-20,22-29,53,56-57H2,(H,60,75)(H,61,70)(H,62,73)(H,63,74)(H,71,72)(H4,54,55,58)/t33-,35-,36+,37+,38+,39+,40+,41-/m1/s1

>  <InChI Key>
YXRCTRXDEJJNND-FSNQMYBVSA-N

