
 NKB [MePhe7]

166168  0  0  0  0  0  0  0  0999 V2000
   14.3708    8.1885   11.3533 C   0  0  0  0  0
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    9.3935    9.3548   10.2213 O   0  0  0  0  0
    9.9705   11.4508   10.4314 N   0  0  0  0  0
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M  END

>  <Chemical Name>
NKB [MePhe7]

>  <PubChem CID>
57339975

>  <Formula>
C56H81N13O14S2

>  <Molecular Weight>
1224.461000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C56H81N13O14S2/c1-31(2)22-39(51(78)63-37(48(58)75)18-20-84-6)62-44(70)29-60-55(82)47(32(3)4)68-53(80)40(23-33-14-10-8-11-15-33)66-54(81)43(24-34-16-12-9-13-17-34)69(5)56(83)42(27-46(73)74)67-52(79)41(25-35-28-59-30-61-35)65-50(77)38(19-21-85-7)64-49(76)36(57)26-45(71)72/h8-17,28,30-32,36-43,47H,18-27,29,57H2,1-7H3,(H2,58,75)(H,59,61)(H,60,82)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,81)(H,67,79)(H,68,80)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1

>  <InChI Key>
LDPBJVGNXLSXDX-WVJOTJOGSA-N

