MS-681a
AlkaPlorer ID: AK111930
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide
Structure
SMILES: CC[C@](C)(N=C(O)[C@H](C)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)[C@H](CC1=CC=CC=C1)N=C(C)O)C(O)=NCC(O)=N[C@@H](CC1=CC2=CC=CC=C2N1)C(O)=N[C@@](C)(CC)C(O)=N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1
InChI: InChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)66-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(67-41(4)75)35-43-26-17-14-18-27-43)56(82)65-39-50(76)70-49(37-45-36-44-28-19-20-29-47(44)68-45)53(79)73-61(10,12-2)57(83)69-46(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,36,40,46,48-49,63-64,68H,11-12,21-23,30-35,37-39,62H2,1-10H3,(H,65,82)(H,66,80)(H,67,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)/t40-,46-,48-,49-,60-,61-/m0/s1
InChIKey: XROULLGPIICIMZ-FLPIZXBZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Myrothecium sp. | Myrothecium | Stachybotryaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1150.4809999999995
TPSA？: 359.17999999999995
MolLogP？: 9.521300000000004
Number of H-Donors: 13
Number of H-Acceptors: 12
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|