
 CID 44419652

221225  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44419652

>  <PubChem CID>
44419652

>  <Formula>
C74H106N22O19

>  <Molecular Weight>
1607.797000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanediamide

>  <XlogP>
-5.300

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=CC=C5)C(=O)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C74H106N22O19/c1-37(2)26-44(75)73(115)96-25-11-17-56(96)72(114)94-54(33-60(79)102)69(111)90-50(29-40-18-20-42(98)21-19-40)66(108)92-52(31-58(77)100)68(110)91-51(30-41-34-84-45-15-9-8-14-43(41)45)67(109)93-53(32-59(78)101)70(112)95-55(36-97)71(113)88-47(22-23-57(76)99)63(105)85-35-61(103)86-49(27-38(3)4)65(107)87-46(16-10-24-83-74(81)82)64(106)89-48(62(80)104)28-39-12-6-5-7-13-39/h5-9,12-15,18-21,34,37-38,44,46-56,84,97-98H,10-11,16-17,22-33,35-36,75H2,1-4H3,(H2,76,99)(H2,77,100)(H2,78,101)(H2,79,102)(H2,80,104)(H,85,105)(H,86,103)(H,87,107)(H,88,113)(H,89,106)(H,90,111)(H,91,110)(H,92,108)(H,93,109)(H,94,114)(H,95,112)(H4,81,82,83)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

>  <InChI Key>
FHVRMMTWQTYJOY-DVOIICMSSA-N

