tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate

C31H43N5O4 — CID 171756006

About tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate

tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate (PubChem CID 171756006) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate
• PubChem CID: 171756006
• Molecular Formula: C31H43N5O4
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.33
• IUPAC Name: tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cccc(C3CCCN(C(=O)OC(C)(C)C)C3)c2)cnc1N
• InChI: InChI=1S/C31H43N5O4/c1-6-21-16-25(17-33-27(21)32)34-28(37)29(38)36-18-20(2)12-13-26(36)23-10-7-9-22(15-23)24-11-8-14-35(19-24)30(39)40-31(3,4)5/h7,9-10,15-17,20,24,26H,6,8,11-14,18-19H2,1-5H3,(H2,32,33)(H,34,37)/t20-,24?,26+/m0/s1
• InChIKey: KNOVVTPFHWOGSW-KDUSFZBUSA-N
• XLogP: 5.28
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate (CID 171756006) is tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cccc(C3CCCN(C(=O)OC(C)(C)C)C3)c2)cnc1N.

What is the InChIKey of tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate?

The InChIKey is KNOVVTPFHWOGSW-KDUSFZBUSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-6-21-16-25(17-33-27(21)32)34-28(37)29(38)36-18-20(2)12-13-26(36)23-10-7-9-22(15-23)24-11-8-14-35(19-24)30(39)40-31(3,4)5/h7,9-10,15-17,20,24,26H,6,8,11-14,18-19H2,1-5H3,(H2,32,33)(H,34,37)/t20-,24?,26+/m0/s1.

What are the key properties of tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate?

tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 549.72 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[(2R,5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 171756006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).