
 CHEMBL172473

109110  0  0  0  0  0  0  0  0999 V2000
    1.1790    2.1492   -2.4412 C   0  0  0  0  0
    1.1105    3.5374   -1.8153 C   0  0  0  0  0
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    8.3017    1.0198   -1.3162 H   0  0  0  0  0
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   13.3570    5.3055    1.1582 H   0  0  0  0  0
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    9.6260    9.6221   -0.2750 H   0  0  0  0  0
   11.8520   10.6871   -0.5170 H   0  0  0  0  0
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    9.8879    7.9465   -2.0111 H   0  0  0  0  0
   10.5378    9.3944   -2.3781 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172473

>  <PubChem CID>
44384832

>  <Formula>
C35H57N9O8

>  <Molecular Weight>
731.896000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-3.000

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C35H57N9O8/c1-6-20(4)28(32(49)42-26(34(51)52)17-19(2)3)43-30(47)25(18-22-11-13-23(45)14-12-22)41-31(48)27-10-8-16-44(27)33(50)21(5)40-29(46)24(36)9-7-15-39-35(37)38/h11-14,19-21,24-28,45H,6-10,15-18,36H2,1-5H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H,51,52)(H4,37,38,39)/t20-,21+,24+,25+,26+,27+,28+/m1/s1

>  <InChI Key>
SCMSMSCMAVVGFP-QJKSWXJZSA-N

