(2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

C36H39N5O4 — CID 10189025

About (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

(2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide (PubChem CID 10189025) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
• PubChem CID: 10189025
• Molecular Formula: C36H39N5O4
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.30
• IUPAC Name: (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
• SMILES: Cc1cccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc([C@@H](C(=O)N[C@@H](CO)c3ccccc3)C3CCCC3)cc2)c1
• InChI: InChI=1S/C36H39N5O4/c1-23-10-9-15-28(20-23)32-38-33-31(35(44)40(3)36(45)39(33)2)41(32)21-24-16-18-27(19-17-24)30(26-13-7-8-14-26)34(43)37-29(22-42)25-11-5-4-6-12-25/h4-6,9-12,15-20,26,29-30,42H,7-8,13-14,21-22H2,1-3H3,(H,37,43)/t29-,30-/m0/s1
• InChIKey: DNEWYEAMBAZFEG-KYJUHHDHSA-N
• XLogP: 4.58
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?

The IUPAC name of (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide (CID 10189025) is (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide.

What is the SMILES notation for (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?

The canonical SMILES for (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide is Cc1cccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc([C@@H](C(=O)N[C@@H](CO)c3ccccc3)C3CCCC3)cc2)c1.

What is the InChIKey of (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?

The InChIKey is DNEWYEAMBAZFEG-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-23-10-9-15-28(20-23)32-38-33-31(35(44)40(3)36(45)39(33)2)41(32)21-24-16-18-27(19-17-24)30(26-13-7-8-14-26)34(43)37-29(22-42)25-11-5-4-6-12-25/h4-6,9-12,15-20,26,29-30,42H,7-8,13-14,21-22H2,1-3H3,(H,37,43)/t29-,30-/m0/s1.

What are the key properties of (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?

(2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide has a molecular weight of 605.74 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide is sourced from PubChem (CID 10189025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).