
 D0M2RI

115115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
D0M2RI

>  <PubChem CID>
44305052

>  <Formula>
C36H58N6O14S

>  <Molecular Weight>
830.948000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]butanedioic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CS)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(CC(=O)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C

>  <Isomeric SMILES>
CCC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(51)39-23(13-20-10-8-7-9-11-20)30(48)40-25(16-57)36(55)56)41-31(49)22(12-17(2)3)38-34(52)29(21(35(53)54)14-26(44)45)42-32(50)24(15-27(46)47)37-19(5)43/h17-18,20-25,28-29,57H,6-16H2,1-5H3,(H,37,43)(H,38,52)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,44,45)(H,46,47)(H,53,54)(H,55,56)/t18?,21?,22-,23-,24-,25-,28-,29+/m0/s1

>  <InChI Key>
SBWANKMZZMQXKQ-JHOOERKCSA-N

