N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide

C68H62N5O9P — CID 169008161

About N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide

N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide (PubChem CID 169008161) has the molecular formula C68H62N5O9P and a molecular weight of 1124.24 g/mol. Its IUPAC name is N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide.

Molecular Properties

• Compound Name: N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
• PubChem CID: 169008161
• Molecular Formula: C68H62N5O9P
• Molecular Weight: 1124.24 g/mol
• Exact Mass: 1123.43
• IUPAC Name: N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
• SMILES: [C-]#[N+]CCOP(O[C@@H]1C(C/C=C/CCCCNC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C68H62N5O9P/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-34-39-63(74)70-49-35-29-26-27-33-38-61-65(82-83(80-52-50-69-6)73(54(2)3)55(4)5)62(81-66(61)72-51-48-64(75)71-67(72)76)53-79-68(56-36-31-30-32-37-56,57-40-44-59(77-7)45-41-57)58-42-46-60(78-8)47-43-58/h27,30-33,36-37,40-48,51,54-55,61-62,65-66H,26,29,35,38,49-50,52-53H2,1-5,7-8H3,(H,70,74)(H,71,75,76)/b33-27+/t61?,62-,65-,66-,83?/m1/s1
• InChIKey: RCVAVGWERIFREM-KHEQHTKGSA-N
• XLogP: 8.03
• TPSA: 146.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.24
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?

The IUPAC name of N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide (CID 169008161) is N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide.

What is the SMILES notation for N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?

The canonical SMILES for N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide is [C-]#[N+]CCOP(O[C@@H]1C(C/C=C/CCCCNC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?

The InChIKey is RCVAVGWERIFREM-KHEQHTKGSA-N. The full InChI is InChI=1S/C68H62N5O9P/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-34-39-63(74)70-49-35-29-26-27-33-38-61-65(82-83(80-52-50-69-6)73(54(2)3)55(4)5)62(81-66(61)72-51-48-64(75)71-67(72)76)53-79-68(56-36-31-30-32-37-56,57-40-44-59(77-7)45-41-57)58-42-46-60(78-8)47-43-58/h27,30-33,36-37,40-48,51,54-55,61-62,65-66H,26,29,35,38,49-50,52-53H2,1-5,7-8H3,(H,70,74)(H,71,75,76)/b33-27+/t61?,62-,65-,66-,83?/m1/s1.

What are the key properties of N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide?

N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide has a molecular weight of 1124.24 g/mol, XLogP of 8.03, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide is sourced from PubChem (CID 169008161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).