(2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide

C32H43F3N8O7S2 — CID 157387094

About (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide

(2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide (PubChem CID 157387094) has the molecular formula C32H43F3N8O7S2 and a molecular weight of 772.87 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide
• PubChem CID: 157387094
• Molecular Formula: C32H43F3N8O7S2
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.26
• IUPAC Name: (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide
• SMILES: C[C@H](N)C(=O)NCCS(=O)(=O)NCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.O=S(=O)=O
• InChI: InChI=1S/C32H43F3N8O4S.O3S/c1-22(37)30(45)38-15-19-48(46,47)39-14-11-24-12-17-42(18-13-24)28-20-29(41-31(40-28)32(33,34)35)43-16-3-5-26(43)27(44)6-2-4-23-7-9-25(21-36)10-8-23;1-4(2)3/h7-10,20,22,24,26,39H,2-6,11-19,37H2,1H3,(H,38,45);/t22-,26-;/m0./s1
• InChIKey: BLOJMNPNLNIFKY-QHTHEMFPSA-N
• XLogP: 1.91
• TPSA: 225.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide?

The IUPAC name of (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide (CID 157387094) is (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide.

What is the SMILES notation for (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide?

The canonical SMILES for (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide is C[C@H](N)C(=O)NCCS(=O)(=O)NCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.O=S(=O)=O.

What is the InChIKey of (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide?

The InChIKey is BLOJMNPNLNIFKY-QHTHEMFPSA-N. The full InChI is InChI=1S/C32H43F3N8O4S.O3S/c1-22(37)30(45)38-15-19-48(46,47)39-14-11-24-12-17-42(18-13-24)28-20-29(41-31(40-28)32(33,34)35)43-16-3-5-26(43)27(44)6-2-4-23-7-9-25(21-36)10-8-23;1-4(2)3/h7-10,20,22,24,26,39H,2-6,11-19,37H2,1H3,(H,38,45);/t22-,26-;/m0./s1.

What are the key properties of (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide?

(2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide has a molecular weight of 772.87 g/mol, XLogP of 1.91, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide is sourced from PubChem (CID 157387094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).