(3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid

C35H50FN5O7Si — CID 67955648

About (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid

(3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 67955648) has the molecular formula C35H50FN5O7Si and a molecular weight of 699.90 g/mol. Its IUPAC name is (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid
• PubChem CID: 67955648
• Molecular Formula: C35H50FN5O7Si
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.35
• IUPAC Name: (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid
• SMILES: COc1cc(-c2ncnc3c(C(=O)N[C@H]4C(C(C)(C)C)N(C(=O)O)CC[C@@H]4O)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F
• InChI: InChI=1S/C35H50FN5O7Si/c1-20-27(33(43)39-29-24(42)11-12-40(34(44)45)32(29)35(2,3)4)30-31(41(20)19-47-13-14-49(6,7)8)28(37-18-38-30)22-15-26(46-5)23(36)16-25(22)48-17-21-9-10-21/h15-16,18,21,24,29,32,42H,9-14,17,19H2,1-8H3,(H,39,43)(H,44,45)/t24-,29+,32?/m0/s1
• InChIKey: VSESFQDDXZZCTM-ANOFWIIPSA-N
• XLogP: 5.91
• TPSA: 148.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	5.91
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid?

The IUPAC name of (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid (CID 67955648) is (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid?

The canonical SMILES for (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid is COc1cc(-c2ncnc3c(C(=O)N[C@H]4C(C(C)(C)C)N(C(=O)O)CC[C@@H]4O)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F.

What is the InChIKey of (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid?

The InChIKey is VSESFQDDXZZCTM-ANOFWIIPSA-N. The full InChI is InChI=1S/C35H50FN5O7Si/c1-20-27(33(43)39-29-24(42)11-12-40(34(44)45)32(29)35(2,3)4)30-31(41(20)19-47-13-14-49(6,7)8)28(37-18-38-30)22-15-26(46-5)23(36)16-25(22)48-17-21-9-10-21/h15-16,18,21,24,29,32,42H,9-14,17,19H2,1-8H3,(H,39,43)(H,44,45)/t24-,29+,32?/m0/s1.

What are the key properties of (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid?

(3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 699.90 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67955648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).