N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide

C39H43N3O8 — CID 59386160

About N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide

N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide (PubChem CID 59386160) has the molecular formula C39H43N3O8 and a molecular weight of 681.79 g/mol. Its IUPAC name is N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide
• PubChem CID: 59386160
• Molecular Formula: C39H43N3O8
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.31
• IUPAC Name: N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCNC(=O)CCC(C)C)c(=O)[nH]c3=O)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H43N3O8/c1-26(2)12-21-35(44)40-22-8-9-27-24-42(38(46)41-37(27)45)36-23-33(43)34(50-36)25-49-39(28-10-6-5-7-11-28,29-13-17-31(47-3)18-14-29)30-15-19-32(48-4)20-16-30/h5-7,10-11,13-20,24,26,33-34,36,43H,12,21-23,25H2,1-4H3,(H,40,44)(H,41,45,46)/t33-,34-,36-/m1/s1
• InChIKey: RBSNVAWBILTHAH-LHZFNVEGSA-N
• XLogP: 4.11
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide?

The IUPAC name of N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide (CID 59386160) is N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide.

What is the SMILES notation for N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide?

The canonical SMILES for N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCNC(=O)CCC(C)C)c(=O)[nH]c3=O)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide?

The InChIKey is RBSNVAWBILTHAH-LHZFNVEGSA-N. The full InChI is InChI=1S/C39H43N3O8/c1-26(2)12-21-35(44)40-22-8-9-27-24-42(38(46)41-37(27)45)36-23-33(43)34(50-36)25-49-39(28-10-6-5-7-11-28,29-13-17-31(47-3)18-14-29)30-15-19-32(48-4)20-16-30/h5-7,10-11,13-20,24,26,33-34,36,43H,12,21-23,25H2,1-4H3,(H,40,44)(H,41,45,46)/t33-,34-,36-/m1/s1.

What are the key properties of N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide?

N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide has a molecular weight of 681.79 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide is sourced from PubChem (CID 59386160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).