methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

C24H30FN7O4S — CID 11785898

IUPACmethyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C24H30FN7O4S/c1-15(2)13-20(21(33)36-3)29-24-31-22(30-23(32-24)28-18-6-4-5-17(25)14-18)27-12-11-16-7-9-19(10-8-16)37(26,34)35/h4-10,14-15,20H,11-13H2,1-3H3,(H2,26,34,35)(H3,27,28,29,30,31,32)/t20-/m0/s1
InChIKeyXPUOCCAWWZORKD-FQEVSTJZSA-N
MW531.61 g/mol
LogP3.06
Rot. Bonds12

About methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 11785898) has the molecular formula C24H30FN7O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID11785898
Molecular FormulaC24H30FN7O4S
Molecular Weight531.61 g/mol
Exact Mass531.21
IUPAC Namemethyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C24H30FN7O4S/c1-15(2)13-20(21(33)36-3)29-24-31-22(30-23(32-24)28-18-6-4-5-17(25)14-18)27-12-11-16-7-9-19(10-8-16)37(26,34)35/h4-10,14-15,20H,11-13H2,1-3H3,(H2,26,34,35)(H3,27,28,29,30,31,32)/t20-/m0/s1
InChIKeyXPUOCCAWWZORKD-FQEVSTJZSA-N
XLogP3.06
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11363675
methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11374156
methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 72753469
methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11441847
4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 25101893
6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 59330706
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 44527859
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
methyl 2-[2-(4-sulfamoylphenyl)ethylamino]butanoate
CID 115353271
methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate
CID 115992567
4-[2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
CID 134108183
methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 2005630

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 11785898) is methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2cccc(F)c2)n1.
What is the InChIKey of methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is XPUOCCAWWZORKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30FN7O4S/c1-15(2)13-20(21(33)36-3)29-24-31-22(30-23(32-24)28-18-6-4-5-17(25)14-18)27-12-11-16-7-9-19(10-8-16)37(26,34)35/h4-10,14-15,20H,11-13H2,1-3H3,(H2,26,34,35)(H3,27,28,29,30,31,32)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 531.61 g/mol, XLogP of 3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11785898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).