N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide

C59H52N3O6PS — CID 168847436

About N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide

N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide (PubChem CID 168847436) has the molecular formula C59H52N3O6PS and a molecular weight of 962.12 g/mol. Its IUPAC name is N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide.

Molecular Properties

• Compound Name: N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide
• PubChem CID: 168847436
• Molecular Formula: C59H52N3O6PS
• Molecular Weight: 962.12 g/mol
• Exact Mass: 961.33
• IUPAC Name: N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide
• SMILES: [C-]#[N+]CCOP(OC1[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@H](NC(=S)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H]1OC)N(C(C)C)C(C)C
• InChI: InChI=1S/C59H52N3O6PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-56(70)61-55-45-49(57(58(55)65-9)68-69(67-44-43-60-6)62(47(2)3)48(4)5)46-66-59(50-32-29-28-30-33-50,51-35-39-53(63-7)40-36-51)52-37-41-54(64-8)42-38-52/h28-30,32-33,35-42,47-49,55,57-58H,43-46H2,1-5,7-9H3,(H,61,70)/t49-,55+,57?,58-,69?/m1/s1
• InChIKey: OLKPGUOTJRYPEY-NOIQFZGJSA-N
• XLogP: 8.05
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.12
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide?

The IUPAC name of N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide (CID 168847436) is N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide.

What is the SMILES notation for N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide?

The canonical SMILES for N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide is [C-]#[N+]CCOP(OC1[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@H](NC(=S)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H]1OC)N(C(C)C)C(C)C.

What is the InChIKey of N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide?

The InChIKey is OLKPGUOTJRYPEY-NOIQFZGJSA-N. The full InChI is InChI=1S/C59H52N3O6PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-56(70)61-55-45-49(57(58(55)65-9)68-69(67-44-43-60-6)62(47(2)3)48(4)5)46-66-59(50-32-29-28-30-33-50,51-35-39-53(63-7)40-36-51)52-37-41-54(64-8)42-38-52/h28-30,32-33,35-42,47-49,55,57-58H,43-46H2,1-5,7-9H3,(H,61,70)/t49-,55+,57?,58-,69?/m1/s1.

What are the key properties of N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide?

N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide has a molecular weight of 962.12 g/mol, XLogP of 8.05, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide is sourced from PubChem (CID 168847436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).