tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate

C38H57N7O6 — CID 171081787

About tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate (PubChem CID 171081787) has the molecular formula C38H57N7O6 and a molecular weight of 707.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate
• PubChem CID: 171081787
• Molecular Formula: C38H57N7O6
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.44
• IUPAC Name: tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCC(C)(C)CCOC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C38H57N7O6/c1-9-29-34(47)43(7)30-23-39-35(42-32(30)45(29)26-12-10-11-13-26)41-28-15-14-25(22-31(28)49-8)33(46)40-24-38(5,6)18-21-50-27-16-19-44(20-17-27)36(48)51-37(2,3)4/h14-15,22-23,26-27,29H,9-13,16-21,24H2,1-8H3,(H,40,46)(H,39,41,42)/t29-/m1/s1
• InChIKey: CFJPPANSCKCDQJ-GDLZYMKVSA-N
• XLogP: 6.30
• TPSA: 138.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate (CID 171081787) is tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCC(C)(C)CCOC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate?

The InChIKey is CFJPPANSCKCDQJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H57N7O6/c1-9-29-34(47)43(7)30-23-39-35(42-32(30)45(29)26-12-10-11-13-26)41-28-15-14-25(22-31(28)49-8)33(46)40-24-38(5,6)18-21-50-27-16-19-44(20-17-27)36(48)51-37(2,3)4/h14-15,22-23,26-27,29H,9-13,16-21,24H2,1-8H3,(H,40,46)(H,39,41,42)/t29-/m1/s1.

What are the key properties of tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate has a molecular weight of 707.92 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate is sourced from PubChem (CID 171081787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).