propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate

C25H33N5O7S — CID 57324101

About propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate

propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate (PubChem CID 57324101) has the molecular formula C25H33N5O7S and a molecular weight of 547.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
• PubChem CID: 57324101
• Molecular Formula: C25H33N5O7S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.21
• IUPAC Name: propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H33N5O7S/c1-17(2)37-24(33)21(30-38(34,35)19-7-4-3-5-8-19)16-29-23(32)20-10-9-18(15-22(20)31)36-14-13-28-25-26-11-6-12-27-25/h3-5,7-10,15,17,21,30-31H,6,11-14,16H2,1-2H3,(H,29,32)(H2,26,27,28)/t21-/m0/s1
• InChIKey: QGHVQBYCUOLWHC-NRFANRHFSA-N
• XLogP: 0.74
• TPSA: 167.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate (CID 57324101) is propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate is CC(C)OC(=O)[C@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate?

The InChIKey is QGHVQBYCUOLWHC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N5O7S/c1-17(2)37-24(33)21(30-38(34,35)19-7-4-3-5-8-19)16-29-23(32)20-10-9-18(15-22(20)31)36-14-13-28-25-26-11-6-12-27-25/h3-5,7-10,15,17,21,30-31H,6,11-14,16H2,1-2H3,(H,29,32)(H2,26,27,28)/t21-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate?

propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate has a molecular weight of 547.63 g/mol, XLogP of 0.74, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 57324101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).