[1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate

C59H77N8O13PS — CID 23419727

About [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate

[1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 23419727) has the molecular formula C59H77N8O13PS and a molecular weight of 1169.35 g/mol. Its IUPAC name is [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate
• PubChem CID: 23419727
• Molecular Formula: C59H77N8O13PS
• Molecular Weight: 1169.35 g/mol
• Exact Mass: 1168.51
• IUPAC Name: [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(CCC(=O)NCCCCNC(=O)Cn4cc(C)c(SCOC(=O)C(C)(C)C)nc4=O)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/C59H77N8O13PS/c1-39(2)67(40(3)4)81(78-32-16-29-60)80-48-33-52(79-49(48)37-77-59(43-17-12-11-13-18-43,44-20-24-46(74-9)25-21-44)45-22-26-47(75-10)27-23-45)66-35-42(53(70)63-57(66)73)19-28-50(68)61-30-14-15-31-62-51(69)36-65-34-41(5)54(64-56(65)72)82-38-76-55(71)58(6,7)8/h11-13,17-18,20-27,34-35,39-40,48-49,52H,14-16,19,28,30-33,36-38H2,1-10H3,(H,61,68)(H,62,69)(H,63,70,73)/t48-,49+,52+,81?/m0/s1
• InChIKey: IWFNAMUPHSWYGW-CGRKBJMWSA-N
• XLogP: 7.66
• TPSA: 256.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.35
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The IUPAC name of [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate (CID 23419727) is [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The canonical SMILES for [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(CCC(=O)NCCCCNC(=O)Cn4cc(C)c(SCOC(=O)C(C)(C)C)nc4=O)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 [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The InChIKey is IWFNAMUPHSWYGW-CGRKBJMWSA-N. The full InChI is InChI=1S/C59H77N8O13PS/c1-39(2)67(40(3)4)81(78-32-16-29-60)80-48-33-52(79-49(48)37-77-59(43-17-12-11-13-18-43,44-20-24-46(74-9)25-21-44)45-22-26-47(75-10)27-23-45)66-35-42(53(70)63-57(66)73)19-28-50(68)61-30-14-15-31-62-51(69)36-65-34-41(5)54(64-56(65)72)82-38-76-55(71)58(6,7)8/h11-13,17-18,20-27,34-35,39-40,48-49,52H,14-16,19,28,30-33,36-38H2,1-10H3,(H,61,68)(H,62,69)(H,63,70,73)/t48-,49+,52+,81?/m0/s1.

What are the key properties of [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate?

[1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 1169.35 g/mol, XLogP of 7.66, 30 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[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]propanoylamino]butylamino]-2-oxoethyl]-5-methyl-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 23419727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).