
 122507-47-5

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M  END

>  <Chemical Name>
122507-47-5

>  <PubChem CID>
159564

>  <Formula>
C30H38ClN5O7S2

>  <Molecular Weight>
680.232000

>  <IUPAC Name>
(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-chlorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=C(C=C2)Cl)NC(=O)C(CC3=CC=C(C=C3)O)N)C

>  <Isomeric SMILES>
CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=C(C=C2)Cl)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C

>  <InChI Std. ID>
InChI=1S/C30H38ClN5O7S2/c1-29(2)23(35-25(39)20(32)13-16-7-11-19(37)12-8-16)27(41)33-15-22(38)34-21(14-17-5-9-18(31)10-6-17)26(40)36-24(28(42)43)30(3,4)45-44-29/h5-12,20-21,23-24,37H,13-15,32H2,1-4H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t20-,21-,23-,24-/m0/s1

>  <InChI Key>
VTVUYFFDQHWCTJ-WMIMKTLMSA-N

