N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide

C25H32N5O5P — CID 139505902

About N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 139505902) has the molecular formula C25H32N5O5P and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 139505902
• Molecular Formula: C25H32N5O5P
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.21
• IUPAC Name: N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC1C2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]21
• InChI: InChI=1S/C25H32N5O5P/c1-16(2)30(17(3)4)36(33-14-8-12-26)35-23-19-15-21(34-22(19)23)29-13-11-20(28-25(29)32)27-24(31)18-9-6-5-7-10-18/h5-7,9-11,13,16-17,19,21-23H,8,14-15H2,1-4H3,(H,27,28,31,32)/t19?,21-,22+,23?,36?/m1/s1
• InChIKey: LSIRBWQAIKXEEY-IOINTJLISA-N
• XLogP: 4.07
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide (CID 139505902) is N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)N(C(C)C)P(OCCC#N)OC1C2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]21.

What is the InChIKey of N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is LSIRBWQAIKXEEY-IOINTJLISA-N. The full InChI is InChI=1S/C25H32N5O5P/c1-16(2)30(17(3)4)36(33-14-8-12-26)35-23-19-15-21(34-22(19)23)29-13-11-20(28-25(29)32)27-24(31)18-9-6-5-7-10-18/h5-7,9-11,13,16-17,19,21-23H,8,14-15H2,1-4H3,(H,27,28,31,32)/t19?,21-,22+,23?,36?/m1/s1.

What are the key properties of N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 513.54 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 139505902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).