tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H41N5O5S — CID 170553520

About tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170553520) has the molecular formula C28H41N5O5S and a molecular weight of 559.73 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 170553520
• Molecular Formula: C28H41N5O5S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.28
• IUPAC Name: tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)Nc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1
• InChI: InChI=1S/C28H41N5O5S/c1-18-10-12-21(13-11-18)39(36,37)31-23-22(20-14-16-33(17-15-20)26(35)38-28(6,7)8)30-32(9)24(23)25(34)29-19(2)27(3,4)5/h10-14,19,31H,15-17H2,1-9H3,(H,29,34)/t19-/m0/s1
• InChIKey: BCGYMFDEZHHSOS-IBGZPJMESA-N
• XLogP: 4.72
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170553520) is tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)Nc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BCGYMFDEZHHSOS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H41N5O5S/c1-18-10-12-21(13-11-18)39(36,37)31-23-22(20-14-16-33(17-15-20)26(35)38-28(6,7)8)30-32(9)24(23)25(34)29-19(2)27(3,4)5/h10-14,19,31H,15-17H2,1-9H3,(H,29,34)/t19-/m0/s1.

What are the key properties of tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 559.73 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170553520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).