
 CHEMBL2177248

193197  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2177248

>  <PubChem CID>
71462504

>  <Formula>
C64H95N19O14S

>  <Molecular Weight>
1386.643000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]butanediamide

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)C(CCSC)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCSC)N

>  <InChI Std. ID>
InChI=1S/C64H95N19O14S/c1-35(2)27-44(57(91)75-42(19-12-23-71-64(68)69)54(88)76-43(52(67)86)28-38-15-8-6-9-16-38)79-60(94)49-20-13-24-82(49)62(96)37(4)74-56(90)47(31-51(66)85)77-53(87)36(3)73-55(89)45(29-39-17-10-7-11-18-39)78-59(93)48(33-84)81-58(92)46(30-40-32-70-34-72-40)80-61(95)50-21-14-25-83(50)63(97)41(65)22-26-98-5/h6-11,15-18,32,34-37,41-50,84H,12-14,19-31,33,65H2,1-5H3,(H2,66,85)(H2,67,86)(H,70,72)(H,73,89)(H,74,90)(H,75,91)(H,76,88)(H,77,87)(H,78,93)(H,79,94)(H,80,95)(H,81,92)(H4,68,69,71)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

>  <InChI Key>
NIYFZCLAHMQWKM-IDCGTTHNSA-N

