N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C29H41N6O7PS — CID 163658840

About N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 163658840) has the molecular formula C29H41N6O7PS and a molecular weight of 648.72 g/mol. Its IUPAC name is N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 163658840
• Molecular Formula: C29H41N6O7PS
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.25
• IUPAC Name: N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• SMILES: [C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@]1(CC)CN2S(C)(=O)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C29H41N6O7PS/c1-9-29-18-34(44(8,38)39)23(24(29)42-43(40-16-15-30-7)35(19(2)3)20(4)5)27(41-29)33-17-21(6)25(32-28(33)37)31-26(36)22-13-11-10-12-14-22/h10-14,17,19-20,23-24,27H,9,15-16,18H2,1-6,8H3,(H,31,32,36,37)/t23-,24+,27-,29+,43?/m1/s1
• InChIKey: ZHUQJELINLSQEG-LPXIIYKWSA-N
• XLogP: 3.79
• TPSA: 136.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 163658840) is N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is [C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@]1(CC)CN2S(C)(=O)=O)N(C(C)C)C(C)C.

What is the InChIKey of N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is ZHUQJELINLSQEG-LPXIIYKWSA-N. The full InChI is InChI=1S/C29H41N6O7PS/c1-9-29-18-34(44(8,38)39)23(24(29)42-43(40-16-15-30-7)35(19(2)3)20(4)5)27(41-29)33-17-21(6)25(32-28(33)37)31-26(36)22-13-11-10-12-14-22/h10-14,17,19-20,23-24,27H,9,15-16,18H2,1-6,8H3,(H,31,32,36,37)/t23-,24+,27-,29+,43?/m1/s1.

What are the key properties of N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 648.72 g/mol, XLogP of 3.79, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 163658840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).