2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

C26H37FN4O10S — CID 89172981

About 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 89172981) has the molecular formula C26H37FN4O10S and a molecular weight of 616.66 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 89172981
• Molecular Formula: C26H37FN4O10S
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.22
• IUPAC Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCCOCCON(O)O
• InChI: InChI=1S/C26H37FN4O10S/c1-17(2)24-22(25(18-5-7-19(27)8-6-18)29-26(28-24)30(3)42(4,37)38)10-9-20(32)15-21(33)16-23(34)40-13-11-39-12-14-41-31(35)36/h5-10,17,20-21,32-33,35-36H,11-16H2,1-4H3/b10-9+/t20-,21-/m1/s1
• InChIKey: DLBPWFRBELJWTJ-XMHHWPDXSA-N
• XLogP: 1.89
• TPSA: 192.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 89172981) is 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCCOCCON(O)O.

What is the InChIKey of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is DLBPWFRBELJWTJ-XMHHWPDXSA-N. The full InChI is InChI=1S/C26H37FN4O10S/c1-17(2)24-22(25(18-5-7-19(27)8-6-18)29-26(28-24)30(3)42(4,37)38)10-9-20(32)15-21(33)16-23(34)40-13-11-39-12-14-41-31(35)36/h5-10,17,20-21,32-33,35-36H,11-16H2,1-4H3/b10-9+/t20-,21-/m1/s1.

What are the key properties of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 616.66 g/mol, XLogP of 1.89, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 89172981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).