N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

C56H57N6O11P — CID 102111589

About N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (PubChem CID 102111589) has the molecular formula C56H57N6O11P and a molecular weight of 1021.08 g/mol. Its IUPAC name is N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
• PubChem CID: 102111589
• Molecular Formula: C56H57N6O11P
• Molecular Weight: 1021.08 g/mol
• Exact Mass: 1020.38
• IUPAC Name: N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCNC(=O)CN4C(=O)c5cccc6cccc(c56)C4=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/C56H57N6O11P/c1-36(2)62(37(3)4)74(71-31-13-29-57)73-47-32-50(72-48(47)35-70-56(40-17-8-7-9-18-40,41-21-25-43(68-5)26-22-41)42-23-27-44(69-6)28-24-42)60-33-39(52(64)59-55(60)67)16-12-30-58-49(63)34-61-53(65)45-19-10-14-38-15-11-20-46(51(38)45)54(61)66/h7-11,14-15,17-28,33,36-37,47-48,50H,13,30-32,34-35H2,1-6H3,(H,58,63)(H,59,64,67)/t47-,48+,50+,74?/m0/s1
• InChIKey: QFAOTXNLOUENLO-VYDCUJLBSA-N
• XLogP: 7.43
• TPSA: 203.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.08
LogP ≤ 5	7.43
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?

The IUPAC name of N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (CID 102111589) is N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.

What is the SMILES notation for N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?

The canonical SMILES for N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCNC(=O)CN4C(=O)c5cccc6cccc(c56)C4=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 N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?

The InChIKey is QFAOTXNLOUENLO-VYDCUJLBSA-N. The full InChI is InChI=1S/C56H57N6O11P/c1-36(2)62(37(3)4)74(71-31-13-29-57)73-47-32-50(72-48(47)35-70-56(40-17-8-7-9-18-40,41-21-25-43(68-5)26-22-41)42-23-27-44(69-6)28-24-42)60-33-39(52(64)59-55(60)67)16-12-30-58-49(63)34-61-53(65)45-19-10-14-38-15-11-20-46(51(38)45)54(61)66/h7-11,14-15,17-28,33,36-37,47-48,50H,13,30-32,34-35H2,1-6H3,(H,58,63)(H,59,64,67)/t47-,48+,50+,74?/m0/s1.

What are the key properties of N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?

N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide has a molecular weight of 1021.08 g/mol, XLogP of 7.43, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]prop-2-ynyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is sourced from PubChem (CID 102111589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).