N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide

C39H43F3N4O8 — CID 89053501

About N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide

N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide (PubChem CID 89053501) has the molecular formula C39H43F3N4O8 and a molecular weight of 752.79 g/mol. Its IUPAC name is N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide.

Molecular Properties

• Compound Name: N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
• PubChem CID: 89053501
• Molecular Formula: C39H43F3N4O8
• Molecular Weight: 752.79 g/mol
• Exact Mass: 752.30
• IUPAC Name: N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
• SMILES: COc1ccc(C(OC[C@@H]2CC[C@H](n3cc(CNC(=O)CCCCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H43F3N4O8/c1-51-30-16-12-28(13-17-30)38(27-9-5-3-6-10-27,29-14-18-31(52-2)19-15-29)53-25-32-20-21-34(54-32)46-24-26(35(48)45-37(46)50)23-44-33(47)11-7-4-8-22-43-36(49)39(40,41)42/h3,5-6,9-10,12-19,24,32,34H,4,7-8,11,20-23,25H2,1-2H3,(H,43,49)(H,44,47)(H,45,48,50)/t32-,34+/m0/s1
• InChIKey: QNRXIDQGJUSNGT-UZNNEEJFSA-N
• XLogP: 5.10
• TPSA: 149.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?

The IUPAC name of N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide (CID 89053501) is N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide.

What is the SMILES notation for N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?

The canonical SMILES for N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide is COc1ccc(C(OC[C@@H]2CC[C@H](n3cc(CNC(=O)CCCCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?

The InChIKey is QNRXIDQGJUSNGT-UZNNEEJFSA-N. The full InChI is InChI=1S/C39H43F3N4O8/c1-51-30-16-12-28(13-17-30)38(27-9-5-3-6-10-27,29-14-18-31(52-2)19-15-29)53-25-32-20-21-34(54-32)46-24-26(35(48)45-37(46)50)23-44-33(47)11-7-4-8-22-43-36(49)39(40,41)42/h3,5-6,9-10,12-19,24,32,34H,4,7-8,11,20-23,25H2,1-2H3,(H,43,49)(H,44,47)(H,45,48,50)/t32-,34+/m0/s1.

What are the key properties of N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?

N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide has a molecular weight of 752.79 g/mol, XLogP of 5.10, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide is sourced from PubChem (CID 89053501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).