(2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide

C106H206F6N20O20S20 — CID 159181904

IUPAC(2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
SMILESCCNC(=O)[C@@H](CS)CC(=O)[C@H](CS)NCC.CCNC(=O)[C@@](C)(CS)CC(=O)[C@@](C)(CS)NCC.CCNC(=O)[C@@](F)(CS)CC(=O)[C@@](F)(CS)NCC.CCN[C@@H](CS)C(=O)C[C@@H](CS)C(=O)NC.CCN[C@@H](CS)C(=O)C[C@H](CS)C(=O)NC.CCN[C@](C)(CS)C(=O)C[C@](C)(CS)C(=O)NC.CCN[C@](F)(CS)C(=O)C[C@](F)(CS)C(=O)NC.CNC(=O)C(CS)CC(=O)[C@H](CS)NC.CNC(=O)[C@@](C)(CS)CC(=O)[C@@](C)(CS)NC.CNC(=O)[C@@](F)(CS)CC(=O)[C@@](F)(CS)NC
InChIInChI=1S/C13H26N2O2S2.C12H24N2O2S2.C11H20F2N2O2S2.2C11H22N2O2S2.C10H18F2N2O2S2.2C10H20N2O2S2.C9H16F2N2O2S2.C9H18N2O2S2/c1-5-14-11(17)12(3,8-18)7-10(16)13(4,9-19)15-6-2;1-5-14-12(3,8-18)9(15)6-11(2,7-17)10(16)13-4;1-3-14-9(17)10(12,6-18)5-8(16)11(13,7-19)15-4-2;1-10(6-16,9(15)12-3)5-8(14)11(2,7-17)13-4;1-3-12-9(7-17)10(14)5-8(6-16)11(15)13-4-2;1-3-14-10(12,6-18)7(15)4-9(11,5-17)8(16)13-2;2*1-3-12-8(6-16)9(13)4-7(5-15)10(14)11-2;1-12-7(15)8(10,4-16)3-6(14)9(11,5-17)13-2;1-10-7(5-15)8(12)3-6(4-14)9(13)11-2/h15,18-19H,5-9H2,1-4H3,(H,14,17);14,17-18H,5-8H2,1-4H3,(H,13,16);15,18-19H,3-7H2,1-2H3,(H,14,17);13,16-17H,5-7H2,1-4H3,(H,12,15);8-9,12,16-17H,3-7H2,1-2H3,(H,13,15);14,17-18H,3-6H2,1-2H3,(H,13,16);2*7-8,12,15-16H,3-6H2,1-2H3,(H,11,14);13,16-17H,3-5H2,1-2H3,(H,12,15);6-7,10,14-15H,3-5H2,1-2H3,(H,11,13)/t12-,13-;11-,12-;10-,11+;10-,11-;8-,9+;9-,10+;7-,8+;7-,8-;8-,9+;6?,7-/m1101101000/s1
InChIKeyKMZRWWIZTWWJCL-ZXZXBMBOSA-N
MW2836.26 g/mol
LogP4.96
Rot. Bonds80

About (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide

(2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide (PubChem CID 159181904) has the molecular formula C106H206F6N20O20S20 and a molecular weight of 2836.26 g/mol. Its IUPAC name is (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide.

Molecular Properties

Compound Name(2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
PubChem CID159181904
Molecular FormulaC106H206F6N20O20S20
Molecular Weight2836.26 g/mol
Exact Mass2833.00
IUPAC Name(2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
SMILESCCNC(=O)[C@@H](CS)CC(=O)[C@H](CS)NCC.CCNC(=O)[C@@](C)(CS)CC(=O)[C@@](C)(CS)NCC.CCNC(=O)[C@@](F)(CS)CC(=O)[C@@](F)(CS)NCC.CCN[C@@H](CS)C(=O)C[C@@H](CS)C(=O)NC.CCN[C@@H](CS)C(=O)C[C@H](CS)C(=O)NC.CCN[C@](C)(CS)C(=O)C[C@](C)(CS)C(=O)NC.CCN[C@](F)(CS)C(=O)C[C@](F)(CS)C(=O)NC.CNC(=O)C(CS)CC(=O)[C@H](CS)NC.CNC(=O)[C@@](C)(CS)CC(=O)[C@@](C)(CS)NC.CNC(=O)[C@@](F)(CS)CC(=O)[C@@](F)(CS)NC
InChIInChI=1S/C13H26N2O2S2.C12H24N2O2S2.C11H20F2N2O2S2.2C11H22N2O2S2.C10H18F2N2O2S2.2C10H20N2O2S2.C9H16F2N2O2S2.C9H18N2O2S2/c1-5-14-11(17)12(3,8-18)7-10(16)13(4,9-19)15-6-2;1-5-14-12(3,8-18)9(15)6-11(2,7-17)10(16)13-4;1-3-14-9(17)10(12,6-18)5-8(16)11(13,7-19)15-4-2;1-10(6-16,9(15)12-3)5-8(14)11(2,7-17)13-4;1-3-12-9(7-17)10(14)5-8(6-16)11(15)13-4-2;1-3-14-10(12,6-18)7(15)4-9(11,5-17)8(16)13-2;2*1-3-12-8(6-16)9(13)4-7(5-15)10(14)11-2;1-12-7(15)8(10,4-16)3-6(14)9(11,5-17)13-2;1-10-7(5-15)8(12)3-6(4-14)9(13)11-2/h15,18-19H,5-9H2,1-4H3,(H,14,17);14,17-18H,5-8H2,1-4H3,(H,13,16);15,18-19H,3-7H2,1-2H3,(H,14,17);13,16-17H,5-7H2,1-4H3,(H,12,15);8-9,12,16-17H,3-7H2,1-2H3,(H,13,15);14,17-18H,3-6H2,1-2H3,(H,13,16);2*7-8,12,15-16H,3-6H2,1-2H3,(H,11,14);13,16-17H,3-5H2,1-2H3,(H,12,15);6-7,10,14-15H,3-5H2,1-2H3,(H,11,13)/t12-,13-;11-,12-;10-,11+;10-,11-;8-,9+;9-,10+;7-,8+;7-,8-;8-,9+;6?,7-/m1101101000/s1
InChIKeyKMZRWWIZTWWJCL-ZXZXBMBOSA-N
XLogP4.96
TPSA582.00 Ų
H-Bond Donors40
H-Bond Acceptors50
Rotatable Bonds80
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002836.26
LogP ≤ 54.96
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The IUPAC name of (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide (CID 159181904) is (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide.
What is the SMILES notation for (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The canonical SMILES for (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide is CCNC(=O)[C@@H](CS)CC(=O)[C@H](CS)NCC.CCNC(=O)[C@@](C)(CS)CC(=O)[C@@](C)(CS)NCC.CCNC(=O)[C@@](F)(CS)CC(=O)[C@@](F)(CS)NCC.CCN[C@@H](CS)C(=O)C[C@@H](CS)C(=O)NC.CCN[C@@H](CS)C(=O)C[C@H](CS)C(=O)NC.CCN[C@](C)(CS)C(=O)C[C@](C)(CS)C(=O)NC.CCN[C@](F)(CS)C(=O)C[C@](F)(CS)C(=O)NC.CNC(=O)C(CS)CC(=O)[C@H](CS)NC.CNC(=O)[C@@](C)(CS)CC(=O)[C@@](C)(CS)NC.CNC(=O)[C@@](F)(CS)CC(=O)[C@@](F)(CS)NC.
What is the InChIKey of (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The InChIKey is KMZRWWIZTWWJCL-ZXZXBMBOSA-N. The full InChI is InChI=1S/C13H26N2O2S2.C12H24N2O2S2.C11H20F2N2O2S2.2C11H22N2O2S2.C10H18F2N2O2S2.2C10H20N2O2S2.C9H16F2N2O2S2.C9H18N2O2S2/c1-5-14-11(17)12(3,8-18)7-10(16)13(4,9-19)15-6-2;1-5-14-12(3,8-18)9(15)6-11(2,7-17)10(16)13-4;1-3-14-9(17)10(12,6-18)5-8(16)11(13,7-19)15-4-2;1-10(6-16,9(15)12-3)5-8(14)11(2,7-17)13-4;1-3-12-9(7-17)10(14)5-8(6-16)11(15)13-4-2;1-3-14-10(12,6-18)7(15)4-9(11,5-17)8(16)13-2;2*1-3-12-8(6-16)9(13)4-7(5-15)10(14)11-2;1-12-7(15)8(10,4-16)3-6(14)9(11,5-17)13-2;1-10-7(5-15)8(12)3-6(4-14)9(13)11-2/h15,18-19H,5-9H2,1-4H3,(H,14,17);14,17-18H,5-8H2,1-4H3,(H,13,16);15,18-19H,3-7H2,1-2H3,(H,14,17);13,16-17H,5-7H2,1-4H3,(H,12,15);8-9,12,16-17H,3-7H2,1-2H3,(H,13,15);14,17-18H,3-6H2,1-2H3,(H,13,16);2*7-8,12,15-16H,3-6H2,1-2H3,(H,11,14);13,16-17H,3-5H2,1-2H3,(H,12,15);6-7,10,14-15H,3-5H2,1-2H3,(H,11,13)/t12-,13-;11-,12-;10-,11+;10-,11-;8-,9+;9-,10+;7-,8+;7-,8-;8-,9+;6?,7-/m1101101000/s1.
What are the key properties of (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
(2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide has a molecular weight of 2836.26 g/mol, XLogP of 4.96, 80 rotatable bonds, 40 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2,5-difluoro-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-2,5-difluoro-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-5-(ethylamino)-N-methyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-5-(ethylamino)-N,2,5-trimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2R,5R)-N-ethyl-5-(ethylamino)-2,5-difluoro-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N-ethyl-5-(ethylamino)-2,5-dimethyl-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-ethyl-5-(ethylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5R)-N-methyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide;(2S,5S)-N,2,5-trimethyl-5-(methylamino)-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide is sourced from PubChem (CID 159181904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).