
 CHEMBL374325

156160  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL374325

>  <PubChem CID>
44408526

>  <Formula>
C59H73N9O15

>  <Molecular Weight>
1148.281000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[2-[(2S)-1-[[2-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(1R)-1-carboxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-1-oxohexan-2-yl]-methylamino]-4-oxobutanoic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)C(=O)O)N(C)C(=O)C(CC(=O)O)NC(=O)C(CC3=CC=CC=C3)NNC(CC4=CC=CC=C4)C(=O)NCC(=O)NC(C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)C(=O)O)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NN[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C59H73N9O15/c1-7-8-22-48(54(76)64-46(57(80)81)31-39-34-68(58(82)83-59(3,4)5)47-23-16-15-21-41(39)47)67(6)55(77)44(32-50(71)72)62-53(75)43(29-37-19-13-10-14-20-37)66-65-42(28-36-17-11-9-12-18-36)52(74)60-33-49(70)61-35(2)51(73)63-45(56(78)79)30-38-24-26-40(69)27-25-38/h9-21,23-27,34-35,42-46,48,65-66,69H,7-8,22,28-33H2,1-6H3,(H,60,74)(H,61,70)(H,62,75)(H,63,73)(H,64,76)(H,71,72)(H,78,79)(H,80,81)/t35-,42+,43+,44+,45+,46-,48+/m1/s1

>  <InChI Key>
CHVZZDMXXHMJNM-BPYPMLAUSA-N

