(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

C32H43F3N8O4S — CID 157387095

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

(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 (PubChem CID 157387095) has the molecular formula C32H43F3N8O4S and a molecular weight of 692.81 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.

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
• PubChem CID: 157387095
• Molecular Formula: C32H43F3N8O4S
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.31
• 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
• 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
• InChI: InChI=1S/C32H43F3N8O4S/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/h7-10,20,22,24,26,39H,2-6,11-19,37H2,1H3,(H,38,45)/t22-,26-/m0/s1
• InChIKey: YRWIBUWGUZKEHN-NVQXNPDNSA-N
• XLogP: 2.92
• TPSA: 174.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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?

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 (CID 157387095) 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.

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?

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 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.

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?

The InChIKey is YRWIBUWGUZKEHN-NVQXNPDNSA-N. The full InChI is InChI=1S/C32H43F3N8O4S/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/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?

(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 has a molecular weight of 692.81 g/mol, XLogP of 2.92, 15 rotatable bonds, 3 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 157387095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).