N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide

C54H64N5O9P — CID 23405130

About N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide

N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide (PubChem CID 23405130) has the molecular formula C54H64N5O9P and a molecular weight of 958.11 g/mol. Its IUPAC name is N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide
• PubChem CID: 23405130
• Molecular Formula: C54H64N5O9P
• Molecular Weight: 958.11 g/mol
• Exact Mass: 957.44
• IUPAC Name: N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide
• SMILES: [C-]#[N+]CCOP(OC1CC(n2cc(C#CCNC(=O)CCc3cc(C)c(C)cc3C)c(=O)[nH]c2=O)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C54H64N5O9P/c1-36(2)59(37(3)4)69(66-30-29-55-8)68-48-33-51(58-34-42(52(61)57-53(58)62)15-14-28-56-50(60)27-18-41-32-39(6)38(5)31-40(41)7)67-49(48)35-65-54(43-16-12-11-13-17-43,44-19-23-46(63-9)24-20-44)45-21-25-47(64-10)26-22-45/h11-13,16-17,19-26,31-32,34,36-37,48-49,51H,18,27-30,33,35H2,1-7,9-10H3,(H,56,60)(H,57,61,62)
• InChIKey: GZDOBSWIAYCPCB-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 146.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.11
LogP ≤ 5	8.54
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': 'phosphor', '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-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide?

The IUPAC name of N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide (CID 23405130) is N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide.

What is the SMILES notation for N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide?

The canonical SMILES for N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide is [C-]#[N+]CCOP(OC1CC(n2cc(C#CCNC(=O)CCc3cc(C)c(C)cc3C)c(=O)[nH]c2=O)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide?

The InChIKey is GZDOBSWIAYCPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N5O9P/c1-36(2)59(37(3)4)69(66-30-29-55-8)68-48-33-51(58-34-42(52(61)57-53(58)62)15-14-28-56-50(60)27-18-41-32-39(6)38(5)31-40(41)7)67-49(48)35-65-54(43-16-12-11-13-17-43,44-19-23-46(63-9)24-20-44)45-21-25-47(64-10)26-22-45/h11-13,16-17,19-26,31-32,34,36-37,48-49,51H,18,27-30,33,35H2,1-7,9-10H3,(H,56,60)(H,57,61,62).

What are the key properties of N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide?

N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide has a molecular weight of 958.11 g/mol, XLogP of 8.54, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-3-(2,4,5-trimethylphenyl)propanamide is sourced from PubChem (CID 23405130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).