methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid

C27H32F3N5O9S — CID 67563031

IUPACmethyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc(C)c3)C(=O)OC)OC(=O)N2C)cc1
InChIInChI=1S/C25H31N5O7S.C2HF3O2/c1-15-5-4-6-19(11-15)38(34,35)29-20(24(32)36-3)14-28-22(31)13-18-12-21(30(2)25(33)37-18)16-7-9-17(10-8-16)23(26)27;3-2(4,5)1(6)7/h4-11,18,20-21,29H,12-14H2,1-3H3,(H3,26,27)(H,28,31);(H,6,7)/t18-,20+,21+;/m1./s1
InChIKeyLHQFDMFCTWALID-YAFGAGFVSA-N
MW659.64 g/mol
LogP1.82
Rot. Bonds10

About methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid

methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 67563031) has the molecular formula C27H32F3N5O9S and a molecular weight of 659.64 g/mol. Its IUPAC name is methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID67563031
Molecular FormulaC27H32F3N5O9S
Molecular Weight659.64 g/mol
Exact Mass659.19
IUPAC Namemethyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc(C)c3)C(=O)OC)OC(=O)N2C)cc1
InChIInChI=1S/C25H31N5O7S.C2HF3O2/c1-15-5-4-6-19(11-15)38(34,35)29-20(24(32)36-3)14-28-22(31)13-18-12-21(30(2)25(33)37-18)16-7-9-17(10-8-16)23(26)27;3-2(4,5)1(6)7/h4-11,18,20-21,29H,12-14H2,1-3H3,(H3,26,27)(H,28,31);(H,6,7)/t18-,20+,21+;/m1./s1
InChIKeyLHQFDMFCTWALID-YAFGAGFVSA-N
XLogP1.82
TPSA218.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.64
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl (2S)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-2-propan-2-yl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 67562337
(2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride
CID 10347226
(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 57118342
3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 160657482
(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid
CID 56976635
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70191314
methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate
CID 10625235
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 10792564
N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 71477981
2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
CID 25031365
2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid
CID 71476910

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid (CID 67563031) is methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc(C)c3)C(=O)OC)OC(=O)N2C)cc1.
What is the InChIKey of methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is LHQFDMFCTWALID-YAFGAGFVSA-N. The full InChI is InChI=1S/C25H31N5O7S.C2HF3O2/c1-15-5-4-6-19(11-15)38(34,35)29-20(24(32)36-3)14-28-22(31)13-18-12-21(30(2)25(33)37-18)16-7-9-17(10-8-16)23(26)27;3-2(4,5)1(6)7/h4-11,18,20-21,29H,12-14H2,1-3H3,(H3,26,27)(H,28,31);(H,6,7)/t18-,20+,21+;/m1./s1.
What are the key properties of methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 659.64 g/mol, XLogP of 1.82, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67563031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).