N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide

C45H49N3O9 — CID 99656053

About N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide

N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide (PubChem CID 99656053) has the molecular formula C45H49N3O9 and a molecular weight of 775.90 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide
• PubChem CID: 99656053
• Molecular Formula: C45H49N3O9
• Molecular Weight: 775.90 g/mol
• Exact Mass: 775.35
• IUPAC Name: N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide
• SMILES: C=CCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)nc1=O
• InChI: InChI=1S/C45H49N3O9/c1-7-27-54-41-40(50)37(57-42(41)48-26-25-38(47-43(48)51)46-39(49)29-55-36-23-13-30(14-24-36)44(2,3)4)28-56-45(31-11-9-8-10-12-31,32-15-19-34(52-5)20-16-32)33-17-21-35(53-6)22-18-33/h7-26,37,40-42,50H,1,27-29H2,2-6H3,(H,46,47,49,51)/t37-,40-,41-,42-/m1/s1
• InChIKey: BKVVBCGLSZCQGE-MSIQMXJESA-N
• XLogP: 6.41
• TPSA: 139.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.90
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide?

The IUPAC name of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide (CID 99656053) is N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide.

What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide?

The canonical SMILES for N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide is C=CCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)nc1=O.

What is the InChIKey of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide?

The InChIKey is BKVVBCGLSZCQGE-MSIQMXJESA-N. The full InChI is InChI=1S/C45H49N3O9/c1-7-27-54-41-40(50)37(57-42(41)48-26-25-38(47-43(48)51)46-39(49)29-55-36-23-13-30(14-24-36)44(2,3)4)28-56-45(31-11-9-8-10-12-31,32-15-19-34(52-5)20-16-32)33-17-21-35(53-6)22-18-33/h7-26,37,40-42,50H,1,27-29H2,2-6H3,(H,46,47,49,51)/t37-,40-,41-,42-/m1/s1.

What are the key properties of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide?

N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 775.90 g/mol, XLogP of 6.41, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide is sourced from PubChem (CID 99656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).