1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea

C53H81N4O6PS — CID 168847596

About 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea

1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea (PubChem CID 168847596) has the molecular formula C53H81N4O6PS and a molecular weight of 933.29 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea.

Molecular Properties

• Compound Name: 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea
• PubChem CID: 168847596
• Molecular Formula: C53H81N4O6PS
• Molecular Weight: 933.29 g/mol
• Exact Mass: 932.56
• IUPAC Name: 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea
• SMILES: [C-]#[N+]CCOP(OC1[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@H](NC(=S)NCCCCCCCCCCCCCCC)[C@H]1OC)N(C(C)C)C(C)C
• InChI: InChI=1S/C53H81N4O6PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-25-36-55-52(65)56-49-39-43(50(51(49)60-9)63-64(62-38-37-54-6)57(41(2)3)42(4)5)40-61-53(44-26-23-22-24-27-44,45-28-32-47(58-7)33-29-45)46-30-34-48(59-8)35-31-46/h22-24,26-35,41-43,49-51H,10-21,25,36-40H2,1-5,7-9H3,(H2,55,56,65)/t43-,49+,50?,51-,64?/m1/s1
• InChIKey: LUNWUYGOGPQJIM-HNFLVYGKSA-N
• XLogP: 12.64
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.29
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	2
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 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea?

The IUPAC name of 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea (CID 168847596) is 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea.

What is the SMILES notation for 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea?

The canonical SMILES for 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea is [C-]#[N+]CCOP(OC1[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C[C@H](NC(=S)NCCCCCCCCCCCCCCC)[C@H]1OC)N(C(C)C)C(C)C.

What is the InChIKey of 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea?

The InChIKey is LUNWUYGOGPQJIM-HNFLVYGKSA-N. The full InChI is InChI=1S/C53H81N4O6PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-25-36-55-52(65)56-49-39-43(50(51(49)60-9)63-64(62-38-37-54-6)57(41(2)3)42(4)5)40-61-53(44-26-23-22-24-27-44,45-28-32-47(58-7)33-29-45)46-30-34-48(59-8)35-31-46/h22-24,26-35,41-43,49-51H,10-21,25,36-40H2,1-5,7-9H3,(H2,55,56,65)/t43-,49+,50?,51-,64?/m1/s1.

What are the key properties of 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea?

1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea has a molecular weight of 933.29 g/mol, XLogP of 12.64, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea is sourced from PubChem (CID 168847596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).