
 CHEMBL318475

 88 93  0  0  0  0  0  0  0  0999 V2000
    4.3585    8.3092    2.1353 C   0  0  0  0  0
    4.3497    7.5936    3.4937 C   0  0  0  0  0
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    6.8000   -0.0023    2.2952 H   0  0  0  0  0
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    7.9279    4.7598    1.3252 H   0  0  0  0  0
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    0.7345    4.1569    1.2616 H   0  0  0  0  0
    0.0270    1.1990   -1.9650 H   0  0  0  0  0
    1.5189    1.8565   -2.6627 H   0  0  0  0  0
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    0.8467    4.4268    4.0806 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL318475

>  <PubChem CID>
44331826

>  <Formula>
C37H40N4O7

>  <Molecular Weight>
652.748000

>  <IUPAC Name>
2-[[(3R)-2-[(2R,5S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1C(CC2=CC=CC=C21)C(=O)N3C(CCC3C(=O)N4CC5=CC=CC=C5CC4C(=O)NCC(=O)O)C6=CC=CC=C6

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1[C@H](CC2=CC=CC=C21)C(=O)N3[C@@H](CC[C@@H]3C(=O)N4CC5=CC=CC=C5C[C@@H]4C(=O)NCC(=O)O)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H40N4O7/c1-37(2,3)48-36(47)41-27-16-10-9-14-25(27)20-31(41)35(46)40-28(23-11-5-4-6-12-23)17-18-29(40)34(45)39-22-26-15-8-7-13-24(26)19-30(39)33(44)38-21-32(42)43/h4-16,28-31H,17-22H2,1-3H3,(H,38,44)(H,42,43)/t28-,29+,30+,31+/m0/s1

>  <InChI Key>
CVNADDFZCBWJEZ-UJOGNLFBSA-N

