
 CHEMBL2387214

203209  0  0  0  0  0  0  0  0999 V2000
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 85187  1  0  0  0
 86 87  1  0  0  0
 86188  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 89 91  1  0  0  0
 89 90  1  0  0  0
 89189  1  0  0  0
 90190  1  0  0  0
 90191  1  0  0  0
 90192  1  0  0  0
 91 92  1  0  0  0
 91193  1  0  0  0
 92 94  1  0  0  0
 92 93  2  0  0  0
 94103  1  0  0  0
 94 95  1  0  0  0
 94194  1  0  0  0
 95 96  1  0  0  0
 95195  1  0  0  0
 95196  1  0  0  0
 96 97  2  0  0  0
 96101  1  0  0  0
 97 98  1  0  0  0
 97197  1  0  0  0
 98 99  2  0  0  0
 98198  1  0  0  0
 99100  1  0  0  0
 99102  1  0  0  0
100101  2  0  0  0
100199  1  0  0  0
101200  1  0  0  0
102201  1  0  0  0
103202  1  0  0  0
103203  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387214

>  <PubChem CID>
73351999

>  <Formula>
C75H100N16O12

>  <Molecular Weight>
1417.725000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]carbamoylamino]hexanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)NCCC(=O)N(C3CCN(CC3)CCC4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)CNC(=O)C(C)NC(=O)C(CC7=CC=C(C=C7)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(C4CCN(CC4)CCC5=CC=CC=C5)C6=CC=CC=C6)C(=O)O)NC(=O)[C@H](CC7=CC=C(C=C7)O)N

>  <InChI Std. ID>
InChI=1S/C75H100N16O12/c1-48(2)42-62(88-71(99)63(44-51-20-9-5-10-21-51)85-65(93)47-83-67(95)49(3)84-68(96)58(76)43-52-28-30-56(92)31-29-52)70(98)86-60(27-17-37-79-74(77)78)69(97)89-64(45-53-46-82-59-25-14-13-24-57(53)59)72(100)87-61(73(101)102)26-15-16-36-80-75(103)81-38-32-66(94)91(54-22-11-6-12-23-54)55-34-40-90(41-35-55)39-33-50-18-7-4-8-19-50/h4-14,18-25,28-31,46,48-49,55,58,60-64,82,92H,15-17,26-27,32-45,47,76H2,1-3H3,(H,83,95)(H,84,96)(H,85,93)(H,86,98)(H,87,100)(H,88,99)(H,89,97)(H,101,102)(H4,77,78,79)(H2,80,81,103)/t49-,58-,60-,61-,62+,63-,64-/m0/s1

>  <InChI Key>
BDZOQFBBMRXVPH-PRJVLWKRSA-N

