methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate

C27H34N4O5S — CID 69373964

IUPACmethyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2nccc3cnccc23)cc1)NS(=O)(=O)N(C(C)C)C1CCCCC1
InChIInChI=1S/C27H34N4O5S/c1-19(2)31(22-7-5-4-6-8-22)37(33,34)30-25(27(32)35-3)17-20-9-11-23(12-10-20)36-26-24-14-15-28-18-21(24)13-16-29-26/h9-16,18-19,22,25,30H,4-8,17H2,1-3H3/t25-/m0/s1
InChIKeyNSLHVRPRGLYYBQ-VWLOTQADSA-N
MW526.66 g/mol
LogP4.38
Rot. Bonds10

About methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate

methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate (PubChem CID 69373964) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate
PubChem CID69373964
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Namemethyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2nccc3cnccc23)cc1)NS(=O)(=O)N(C(C)C)C1CCCCC1
InChIInChI=1S/C27H34N4O5S/c1-19(2)31(22-7-5-4-6-8-22)37(33,34)30-25(27(32)35-3)17-20-9-11-23(12-10-20)36-26-24-14-15-28-18-21(24)13-16-29-26/h9-16,18-19,22,25,30H,4-8,17H2,1-3H3/t25-/m0/s1
InChIKeyNSLHVRPRGLYYBQ-VWLOTQADSA-N
XLogP4.38
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate (CID 69373964) is methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(Oc2nccc3cnccc23)cc1)NS(=O)(=O)N(C(C)C)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate?
The InChIKey is NSLHVRPRGLYYBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-19(2)31(22-7-5-4-6-8-22)37(33,34)30-25(27(32)35-3)17-20-9-11-23(12-10-20)36-26-24-14-15-28-18-21(24)13-16-29-26/h9-16,18-19,22,25,30H,4-8,17H2,1-3H3/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate?
methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate has a molecular weight of 526.66 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[cyclohexyl(propan-2-yl)sulfamoyl]amino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoate is sourced from PubChem (CID 69373964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).