N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide

C40H44N4O7 — CID 160537796

About N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide

N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide (PubChem CID 160537796) has the molecular formula C40H44N4O7 and a molecular weight of 692.81 g/mol. Its IUPAC name is N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide.

Molecular Properties

• Compound Name: N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide
• PubChem CID: 160537796
• Molecular Formula: C40H44N4O7
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.32
• IUPAC Name: N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide
• SMILES: COc1ccc(C(OC[C@@H]2CC[C@H](C3C(C)=Nc4c3nc(NC(=O)CCCCC(C)=O)[nH]c4=O)O2)(c2ccccc2)c2ccc(CO)cc2)cc1
• InChI: InChI=1S/C40H44N4O7/c1-25(46)9-7-8-12-34(47)42-39-43-36-35(26(2)41-37(36)38(48)44-39)33-22-21-32(51-33)24-50-40(28-10-5-4-6-11-28,29-15-13-27(23-45)14-16-29)30-17-19-31(49-3)20-18-30/h4-6,10-11,13-20,32-33,35,45H,7-9,12,21-24H2,1-3H3,(H2,42,43,44,47,48)/t32-,33+,35?,40?/m0/s1
• InChIKey: KWCJBEGFMNRTRF-CLFPZSLQSA-N
• XLogP: 6.10
• TPSA: 152.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	6.10
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-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide?

The IUPAC name of N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide (CID 160537796) is N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide.

What is the SMILES notation for N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide?

The canonical SMILES for N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide is COc1ccc(C(OC[C@@H]2CC[C@H](C3C(C)=Nc4c3nc(NC(=O)CCCCC(C)=O)[nH]c4=O)O2)(c2ccccc2)c2ccc(CO)cc2)cc1.

What is the InChIKey of N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide?

The InChIKey is KWCJBEGFMNRTRF-CLFPZSLQSA-N. The full InChI is InChI=1S/C40H44N4O7/c1-25(46)9-7-8-12-34(47)42-39-43-36-35(26(2)41-37(36)38(48)44-39)33-22-21-32(51-33)24-50-40(28-10-5-4-6-11-28,29-15-13-27(23-45)14-16-29)30-17-19-31(49-3)20-18-30/h4-6,10-11,13-20,32-33,35,45H,7-9,12,21-24H2,1-3H3,(H2,42,43,44,47,48)/t32-,33+,35?,40?/m0/s1.

What are the key properties of N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide?

N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide has a molecular weight of 692.81 g/mol, XLogP of 6.10, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-methyl-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-6-oxoheptanamide is sourced from PubChem (CID 160537796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).