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

C39H59N7O7 — CID 171081747

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

tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate (PubChem CID 171081747) has the molecular formula C39H59N7O7 and a molecular weight of 737.94 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate
• PubChem CID: 171081747
• Molecular Formula: C39H59N7O7
• Molecular Weight: 737.94 g/mol
• Exact Mass: 737.45
• IUPAC Name: tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOCCCCCOC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C39H59N7O7/c1-7-31-36(48)44(5)32-26-41-37(43-34(32)46(31)28-13-9-10-14-28)42-30-16-15-27(25-33(30)50-6)35(47)40-19-24-51-22-11-8-12-23-52-29-17-20-45(21-18-29)38(49)53-39(2,3)4/h15-16,25-26,28-29,31H,7-14,17-24H2,1-6H3,(H,40,47)(H,41,42,43)/t31-/m1/s1
• InChIKey: NOSOMUJQWVZMRZ-WJOKGBTCSA-N
• XLogP: 6.07
• TPSA: 147.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.94
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate (CID 171081747) is tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOCCCCCOC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1.

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

The InChIKey is NOSOMUJQWVZMRZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H59N7O7/c1-7-31-36(48)44(5)32-26-41-37(43-34(32)46(31)28-13-9-10-14-28)42-30-16-15-27(25-33(30)50-6)35(47)40-19-24-51-22-11-8-12-23-52-29-17-20-45(21-18-29)38(49)53-39(2,3)4/h15-16,25-26,28-29,31H,7-14,17-24H2,1-6H3,(H,40,47)(H,41,42,43)/t31-/m1/s1.

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

tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate has a molecular weight of 737.94 g/mol, XLogP of 6.07, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate is sourced from PubChem (CID 171081747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).