
 CID 44265524

116117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44265524

>  <PubChem CID>
44265524

>  <Formula>
C39H62N6O9

>  <Molecular Weight>
758.958000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(E)-3-[(2S)-1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-3-oxoprop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC=CC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)OC(C)(C)C

>  <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)N/C=C/C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C39H62N6O9/c1-8-25(4)33(35(49)42-30(37(51)52)22-24(2)3)44-34(48)29(23-26-14-16-27(46)17-15-26)41-20-18-32(47)31-13-11-21-45(31)36(50)28(12-9-10-19-40)43-38(53)54-39(5,6)7/h14-18,20,24-25,28-31,33,41,46H,8-13,19,21-23,40H2,1-7H3,(H,42,49)(H,43,53)(H,44,48)(H,51,52)/b20-18+/t25-,28-,29-,30-,31-,33-/m0/s1

>  <InChI Key>
MQPSRBUOULZMNK-FLNNRAHFSA-N

