3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide

C46H54F3N6O10P — CID 131874224

About 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide

3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide (PubChem CID 131874224) has the molecular formula C46H54F3N6O10P and a molecular weight of 938.94 g/mol. Its IUPAC name is 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
• PubChem CID: 131874224
• Molecular Formula: C46H54F3N6O10P
• Molecular Weight: 938.94 g/mol
• Exact Mass: 938.36
• IUPAC Name: 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C=CC(=O)NCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H54F3N6O10P/c1-30(2)55(31(3)4)66(63-26-10-23-50)65-38-27-41(54-28-32(42(57)53-44(54)59)13-22-40(56)51-24-25-52-43(58)46(47,48)49)64-39(38)29-62-45(33-11-8-7-9-12-33,34-14-18-36(60-5)19-15-34)35-16-20-37(61-6)21-17-35/h7-9,11-22,28,30-31,38-39,41H,10,24-27,29H2,1-6H3,(H,51,56)(H,52,58)(H,53,57,59)/t38-,39+,41+,66?/m0/s1
• InChIKey: VDQSCXKQIATMHH-HLVFNPHOSA-N
• XLogP: 6.32
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.94
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?

The IUPAC name of 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide (CID 131874224) is 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide.

What is the SMILES notation for 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?

The canonical SMILES for 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C=CC(=O)NCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?

The InChIKey is VDQSCXKQIATMHH-HLVFNPHOSA-N. The full InChI is InChI=1S/C46H54F3N6O10P/c1-30(2)55(31(3)4)66(63-26-10-23-50)65-38-27-41(54-28-32(42(57)53-44(54)59)13-22-40(56)51-24-25-52-43(58)46(47,48)49)64-39(38)29-62-45(33-11-8-7-9-12-33,34-14-18-36(60-5)19-15-34)35-16-20-37(61-6)21-17-35/h7-9,11-22,28,30-31,38-39,41H,10,24-27,29H2,1-6H3,(H,51,56)(H,52,58)(H,53,57,59)/t38-,39+,41+,66?/m0/s1.

What are the key properties of 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?

3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide has a molecular weight of 938.94 g/mol, XLogP of 6.32, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 131874224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).