tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C32H44N6O7S — CID 166939447

About tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 166939447) has the molecular formula C32H44N6O7S and a molecular weight of 656.81 g/mol. Its IUPAC name is tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 166939447
• Molecular Formula: C32H44N6O7S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.30
• IUPAC Name: tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)C(CNC(=O)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NC(=O)C1CN(S(=O)c2cccnc2)C1
• InChI: InChI=1S/C32H44N6O7S/c1-5-44-30(41)26(36-29(40)23-20-37(21-23)46(43)25-12-8-16-33-18-25)19-34-27(39)13-7-6-11-24-15-14-22-10-9-17-38(28(22)35-24)31(42)45-32(2,3)4/h8,12,14-16,18,23,26H,5-7,9-11,13,17,19-21H2,1-4H3,(H,34,39)(H,36,40)
• InChIKey: OVNWTXTWEHVDFD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 166939447) is tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)C(CNC(=O)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NC(=O)C1CN(S(=O)c2cccnc2)C1.

What is the InChIKey of tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is OVNWTXTWEHVDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O7S/c1-5-44-30(41)26(36-29(40)23-20-37(21-23)46(43)25-12-8-16-33-18-25)19-34-27(39)13-7-6-11-24-15-14-22-10-9-17-38(28(22)35-24)31(42)45-32(2,3)4/h8,12,14-16,18,23,26H,5-7,9-11,13,17,19-21H2,1-4H3,(H,34,39)(H,36,40).

What are the key properties of tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 656.81 g/mol, XLogP of 2.70, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[[3-ethoxy-3-oxo-2-[(1-pyridin-3-ylsulfinylazetidine-3-carbonyl)amino]propyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 166939447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).