(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(3S,9S,15S,18S,21S)-15-benzyl-3,18-diisopropyl-2,8,14,17,20-pentaoxo-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracos-5-ene-6-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]-3-methylpen
AlkaPlorer ID: AK099252
Synonym: None
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,5Z,9S,15S,18S,21S)-15-benzyl-2,8,14,17,20-pentaoxo-3,18-di(propan-2-yl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracos-5-ene-6-carbonyl]pyrrolidine-2-carboxamide
Structure
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCCN1C(=O)/C1=C/N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)N2CCC[C@H]2C(O)=N1)C(=N)O
InChI: InChI=1S/C58H83N11O10/c1-9-36(8)48(49(59)70)66-51(72)40(30-37-19-12-10-13-20-37)61-50(71)39(29-33(2)3)62-52(73)43-23-17-27-68(43)57(78)42-32-60-47(35(6)7)58(79)69-28-18-25-45(69)54(75)65-46(34(4)5)55(76)63-41(31-38-21-14-11-15-22-38)56(77)67-26-16-24-44(67)53(74)64-42/h10-15,19-22,32-36,39-41,43-48,60H,9,16-18,23-31H2,1-8H3,(H2,59,70)(H,61,71)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,66,72)/b42-32-/t36-,39-,40-,41-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey: VHZSUFXMZMOKFL-UPHHWZSUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
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Properties Information
Molecule Weight: 1094.3689999999997
TPSA？: 312.58000000000004
MolLogP？: 7.779470000000012
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | SU.86.86 | Activity | 30.0 | % | 10.1016/j.bmc.2019.115279 |