4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid

C31H38N6O8S — CID 91185157

About 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid

4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid (PubChem CID 91185157) has the molecular formula C31H38N6O8S and a molecular weight of 654.75 g/mol. Its IUPAC name is 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 91185157
• Molecular Formula: C31H38N6O8S
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.25
• IUPAC Name: 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid
• SMILES: COc1cc(C(=O)NC[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)OC(C)(C)C)ccc1N1CCC(Nc2ncccn2)CC1
• InChI: InChI=1S/C31H38N6O8S/c1-31(2,3)45-29(41)24(36-46(42,43)23-9-6-20(7-10-23)28(39)40)19-34-27(38)21-8-11-25(26(18-21)44-4)37-16-12-22(13-17-37)35-30-32-14-5-15-33-30/h5-11,14-15,18,22,24,36H,12-13,16-17,19H2,1-4H3,(H,34,38)(H,39,40)(H,32,33,35)/t24-/m0/s1
• InChIKey: QIHSJCZDRMMREF-DEOSSOPVSA-N
• XLogP: 2.68
• TPSA: 189.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid (CID 91185157) is 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid is COc1cc(C(=O)NC[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)OC(C)(C)C)ccc1N1CCC(Nc2ncccn2)CC1.

What is the InChIKey of 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid?

The InChIKey is QIHSJCZDRMMREF-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H38N6O8S/c1-31(2,3)45-29(41)24(36-46(42,43)23-9-6-20(7-10-23)28(39)40)19-34-27(38)21-8-11-25(26(18-21)44-4)37-16-12-22(13-17-37)35-30-32-14-5-15-33-30/h5-11,14-15,18,22,24,36H,12-13,16-17,19H2,1-4H3,(H,34,38)(H,39,40)(H,32,33,35)/t24-/m0/s1.

What are the key properties of 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid?

4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 654.75 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 91185157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).