tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate

C24H33N5O5S — CID 122490820

About tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 122490820) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 122490820
• Molecular Formula: C24H33N5O5S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.22
• IUPAC Name: tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)c2)nc(N)n1
• InChI: InChI=1S/C24H33N5O5S/c1-15-13-19(27-22(25)26-15)17-11-8-12-18(14-17)35(32,33)29-21(30)20(16-9-6-5-7-10-16)28-23(31)34-24(2,3)4/h8,11-14,16,20H,5-7,9-10H2,1-4H3,(H,28,31)(H,29,30)(H2,25,26,27)/t20-/m0/s1
• InChIKey: DTQJOKDNXXNQLC-FQEVSTJZSA-N
• XLogP: 3.31
• TPSA: 153.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate (CID 122490820) is tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate is Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)c2)nc(N)n1.

What is the InChIKey of tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is DTQJOKDNXXNQLC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-15-13-19(27-22(25)26-15)17-11-8-12-18(14-17)35(32,33)29-21(30)20(16-9-6-5-7-10-16)28-23(31)34-24(2,3)4/h8,11-14,16,20H,5-7,9-10H2,1-4H3,(H,28,31)(H,29,30)(H2,25,26,27)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 503.63 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 122490820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).