tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate

C30H38N6O5S — CID 131737965

About tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate

tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate (PubChem CID 131737965) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
• PubChem CID: 131737965
• Molecular Formula: C30H38N6O5S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.26
• IUPAC Name: tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](CNC(=O)c1cccc(N2CCC(CNc3ncccn3)CC2)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H38N6O5S/c1-30(2,3)41-28(38)26(35-42(39,40)25-11-5-4-6-12-25)21-33-27(37)23-9-7-10-24(19-23)36-17-13-22(14-18-36)20-34-29-31-15-8-16-32-29/h4-12,15-16,19,22,26,35H,13-14,17-18,20-21H2,1-3H3,(H,33,37)(H,31,32,34)/t26-/m0/s1
• InChIKey: YGAVAWBKPMYPAN-SANMLTNESA-N
• XLogP: 3.22
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate (CID 131737965) is tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate is CC(C)(C)OC(=O)[C@H](CNC(=O)c1cccc(N2CCC(CNc3ncccn3)CC2)c1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate?

The InChIKey is YGAVAWBKPMYPAN-SANMLTNESA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-30(2,3)41-28(38)26(35-42(39,40)25-11-5-4-6-12-25)21-33-27(37)23-9-7-10-24(19-23)36-17-13-22(14-18-36)20-34-29-31-15-8-16-32-29/h4-12,15-16,19,22,26,35H,13-14,17-18,20-21H2,1-3H3,(H,33,37)(H,31,32,34)/t26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate?

tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate has a molecular weight of 594.74 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 131737965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).