N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide

C40H52N7O10P — CID 165039755

About N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide

N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide (PubChem CID 165039755) has the molecular formula C40H52N7O10P and a molecular weight of 821.87 g/mol. Its IUPAC name is N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide
• PubChem CID: 165039755
• Molecular Formula: C40H52N7O10P
• Molecular Weight: 821.87 g/mol
• Exact Mass: 821.35
• IUPAC Name: N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide
• SMILES: CCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCOP(C)(=O)O[C@@H]1C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]1CC)c1ccccc1-2
• InChI: InChI=1S/C40H52N7O10P/c1-5-19-53-21-18-47-38-29-12-8-7-11-28(29)26-45(31-14-10-9-13-30(31)37(38)43-44-47)35(49)16-15-34(48)41-17-20-54-22-23-55-58(4,52)57-33-24-36(56-32(33)6-2)46-25-27(3)39(50)42-40(46)51/h7-14,25,32-33,36H,5-6,15-24,26H2,1-4H3,(H,41,48)(H,42,50,51)/t32-,33-,36-,58?/m1/s1
• InChIKey: RFQUIRUJSQNNGT-JPUXSUIJSA-N
• XLogP: 4.58
• TPSA: 198.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.87
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide?

The IUPAC name of N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide (CID 165039755) is N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide.

What is the SMILES notation for N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide?

The canonical SMILES for N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide is CCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCOP(C)(=O)O[C@@H]1C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]1CC)c1ccccc1-2.

What is the InChIKey of N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide?

The InChIKey is RFQUIRUJSQNNGT-JPUXSUIJSA-N. The full InChI is InChI=1S/C40H52N7O10P/c1-5-19-53-21-18-47-38-29-12-8-7-11-28(29)26-45(31-14-10-9-13-30(31)37(38)43-44-47)35(49)16-15-34(48)41-17-20-54-22-23-55-58(4,52)57-33-24-36(56-32(33)6-2)46-25-27(3)39(50)42-40(46)51/h7-14,25,32-33,36H,5-6,15-24,26H2,1-4H3,(H,41,48)(H,42,50,51)/t32-,33-,36-,58?/m1/s1.

What are the key properties of N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide?

N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide has a molecular weight of 821.87 g/mol, XLogP of 4.58, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxyethoxy]ethyl]-4-oxo-4-[3-(2-propoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanamide is sourced from PubChem (CID 165039755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).