cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate

C36H42BrN4O9P — CID 91102632

About cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate

cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate (PubChem CID 91102632) has the molecular formula C36H42BrN4O9P and a molecular weight of 785.63 g/mol. Its IUPAC name is cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate.

Molecular Properties

• Compound Name: cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate
• PubChem CID: 91102632
• Molecular Formula: C36H42BrN4O9P
• Molecular Weight: 785.63 g/mol
• Exact Mass: 784.19
• IUPAC Name: cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate
• SMILES: O=C(OC1CCCCCCC1)[C@H](Cc1cc2ccccc2[nH]1)NP(=O)(OCC1OC(n2cc(C=CBr)c(=O)[nH]c2=O)CC1O)Oc1ccccc1
• InChI: InChI=1S/C36H42BrN4O9P/c37-18-17-25-22-41(36(45)39-34(25)43)33-21-31(42)32(49-33)23-47-51(46,50-28-14-7-4-8-15-28)40-30(20-26-19-24-11-9-10-16-29(24)38-26)35(44)48-27-12-5-2-1-3-6-13-27/h4,7-11,14-19,22,27,30-33,38,42H,1-3,5-6,12-13,20-21,23H2,(H,40,46)(H,39,43,45)/t30-,31?,32?,33?,51?/m0/s1
• InChIKey: NKOMBYGNXUGSQS-ZDIJUFGUSA-N
• XLogP: 6.09
• TPSA: 173.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate?

The IUPAC name of cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate (CID 91102632) is cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate.

What is the SMILES notation for cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate?

The canonical SMILES for cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate is O=C(OC1CCCCCCC1)[C@H](Cc1cc2ccccc2[nH]1)NP(=O)(OCC1OC(n2cc(C=CBr)c(=O)[nH]c2=O)CC1O)Oc1ccccc1.

What is the InChIKey of cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate?

The InChIKey is NKOMBYGNXUGSQS-ZDIJUFGUSA-N. The full InChI is InChI=1S/C36H42BrN4O9P/c37-18-17-25-22-41(36(45)39-34(25)43)33-21-31(42)32(49-33)23-47-51(46,50-28-14-7-4-8-15-28)40-30(20-26-19-24-11-9-10-16-29(24)38-26)35(44)48-27-12-5-2-1-3-6-13-27/h4,7-11,14-19,22,27,30-33,38,42H,1-3,5-6,12-13,20-21,23H2,(H,40,46)(H,39,43,45)/t30-,31?,32?,33?,51?/m0/s1.

What are the key properties of cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate?

cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate has a molecular weight of 785.63 g/mol, XLogP of 6.09, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 91102632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).