
 CHEMBL3144487

185189  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3144487

>  <PubChem CID>
90663955

>  <Formula>
C63H93N17O12

>  <Molecular Weight>
1280.544000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,5S)-5-acetyl-4-amino-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-methylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid

>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)C(C(CC(C)C)C(=O)C)N)NC(=O)C(C5=CC=C(C=C5)O)NCC(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)C([C@H](CC(C)C)C(=O)C)N)NC(=O)[C@H](C5=CC=C(C=C5)O)NC[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C63H93N17O12/c1-8-36(6)53(79-61(91)54(39-18-20-42(82)21-19-39)71-31-49(35(4)5)78-57(87)45(16-12-22-70-63(66)67)74-56(86)44(64)28-51(83)84)60(90)77-48(27-41-30-69-33-73-41)62(92)80-23-13-17-50(80)59(89)76-47(25-38-14-10-9-11-15-38)58(88)75-46(26-40-29-68-32-72-40)55(85)52(65)43(37(7)81)24-34(2)3/h9-11,14-15,18-21,29-30,32-36,43-50,52-54,71,82H,8,12-13,16-17,22-28,31,64-65H2,1-7H3,(H,68,72)(H,69,73)(H,74,86)(H,75,88)(H,76,89)(H,77,90)(H,78,87)(H,79,91)(H,83,84)(H4,66,67,70)/t36-,43+,44-,45-,46-,47-,48-,49+,50-,52?,53-,54-/m0/s1

>  <InChI Key>
AZSXKTYFSLKNEF-KIDIJRSBSA-N

