
 CHEMBL267712

140143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL267712

>  <PubChem CID>
44355648

>  <Formula>
C48H70N10O11S

>  <Molecular Weight>
995.207000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)N1CC2CCN(C2C1=O)C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)N1CC2CCN(C2C1=O)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C48H70N10O11S/c1-28(2)22-38(46(67)52-33(41(51)62)18-21-70-3)58-26-31-17-20-57(40(31)48(58)69)47(68)36(24-30-14-8-5-9-15-30)55-43(64)34(23-29-12-6-4-7-13-29)54-45(66)37(27-59)56-44(65)35(25-39(60)61)53-42(63)32(50)16-10-11-19-49/h4-9,12-15,28,31-38,40,59H,10-11,16-27,49-50H2,1-3H3,(H2,51,62)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)(H,60,61)/t31?,32-,33-,34-,35-,36-,37-,38-,40?/m0/s1

>  <InChI Key>
RXPYHERBFPILFA-MFWRFTSHSA-N

