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

C33H46N6O8S — CID 168874401

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

tert-butyl 7-[5-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 168874401) has the molecular formula C33H46N6O8S and a molecular weight of 686.83 g/mol. Its IUPAC name is tert-butyl 7-[5-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 168874401
• Molecular Formula: C33H46N6O8S
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.31
• IUPAC Name: tert-butyl 7-[5-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)CC(CNC(=O)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NC(=O)C1CN(S(=O)(=O)c2cccnc2)C1
• InChI: InChI=1S/C33H46N6O8S/c1-5-46-29(41)18-26(37-31(42)24-21-38(22-24)48(44,45)27-12-8-16-34-20-27)19-35-28(40)13-7-6-11-25-15-14-23-10-9-17-39(30(23)36-25)32(43)47-33(2,3)4/h8,12,14-16,20,24,26H,5-7,9-11,13,17-19,21-22H2,1-4H3,(H,35,40)(H,37,42)
• InChIKey: ZWXFZACODRPXDZ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[5-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 168874401) is tert-butyl 7-[5-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

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

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

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

The InChIKey is ZWXFZACODRPXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O8S/c1-5-46-29(41)18-26(37-31(42)24-21-38(22-24)48(44,45)27-12-8-16-34-20-27)19-35-28(40)13-7-6-11-25-15-14-23-10-9-17-39(30(23)36-25)32(43)47-33(2,3)4/h8,12,14-16,20,24,26H,5-7,9-11,13,17-19,21-22H2,1-4H3,(H,35,40)(H,37,42).

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

tert-butyl 7-[5-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 686.83 g/mol, XLogP of 2.75, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[[4-ethoxy-4-oxo-2-[(1-pyridin-3-ylsulfonylazetidine-3-carbonyl)amino]butyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 168874401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).