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Home> Hot Product Listed M   > MOLPORT-009-741-070
51724-57-3 structure

MOLPORT-009-741-070

Iupac Name:3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-6-methylheptanoic acid
CAS No.:51724-57-3
Molecular Weight:671.877
Molecular Formula:C17H11CLF2N2O2 (isomer)
Names and Identifiers
Synonyms

2-methoxy-n-(2-(4-methyl-5-oxo-3-(thiophen-2-yl)-4,5-dihydro-1h-1,2,4-triazol-1-yl)ethyl)acetamide AKOS024517232 F5689-1364 MCULE-6100160952 VU0519176-1 ZINC36708596

Inchi
InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)
InChkey
QNPQJKICJQEMBY-UHFFFAOYSA-N
Canonical Smiles
CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)C)O
Isomers Smiles
C[C@@H](C(=O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C
(C)C)NC(=O)C(C)C)O)NN[C@@H](CC(C)C)[C@H](CC(=O)O)O
Properties
Refractive Index
1.508
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:671.877g/mol
  • Molecular Formula:C17H11CLF2N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:671.447
  • Monoisotopic Mass:671.447
  • Complexity:1050
  • Rotatable Bond Count:21
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:223A^2
  • Heavy Atom Count:47
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:7
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADTzhgAYCCALAAgAI AAGQGAAAAAAAAAAAAIGIAAACUBYAgCAUQAAHNgCQAAG8yGCMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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