N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide

C54H57BrN5O9P — CID 11593274

About N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide (PubChem CID 11593274) has the molecular formula C54H57BrN5O9P and a molecular weight of 1030.95 g/mol. Its IUPAC name is N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 11593274
• Molecular Formula: C54H57BrN5O9P
• Molecular Weight: 1030.95 g/mol
• Exact Mass: 1029.31
• IUPAC Name: N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@]3(c4ccccc4)C[C@@H](n4cc(Br)c(NC(=O)c5ccccc5)nc4=O)O[C@@H]3[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C54H57BrN5O9P/c1-36(2)60(37(3)4)70(66-32-16-31-56)69-48-46(35-65-54(40-21-14-9-15-22-40,41-23-27-43(63-5)28-24-41)42-25-29-44(64-6)30-26-42)68-53(39-19-12-8-13-20-39)33-47(67-49(48)53)59-34-45(55)50(58-52(59)62)57-51(61)38-17-10-7-11-18-38/h7-15,17-30,34,36-37,46-49H,16,32-33,35H2,1-6H3,(H,57,58,61,62)/t46-,47+,48-,49-,53+,70?/m1/s1
• InChIKey: AYEAPLOHFGMHGB-HCJOYEELSA-N
• XLogP: 10.53
• TPSA: 155.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.95
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide (CID 11593274) is N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@]3(c4ccccc4)C[C@@H](n4cc(Br)c(NC(=O)c5ccccc5)nc4=O)O[C@@H]3[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is AYEAPLOHFGMHGB-HCJOYEELSA-N. The full InChI is InChI=1S/C54H57BrN5O9P/c1-36(2)60(37(3)4)70(66-32-16-31-56)69-48-46(35-65-54(40-21-14-9-15-22-40,41-23-27-43(63-5)28-24-41)42-25-29-44(64-6)30-26-42)68-53(39-19-12-8-13-20-39)33-47(67-49(48)53)59-34-45(55)50(58-52(59)62)57-51(61)38-17-10-7-11-18-38/h7-15,17-30,34,36-37,46-49H,16,32-33,35H2,1-6H3,(H,57,58,61,62)/t46-,47+,48-,49-,53+,70?/m1/s1.

What are the key properties of N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1030.95 g/mol, XLogP of 10.53, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 11593274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).