tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C31H45N7O8S — CID 162436124

About tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 162436124) has the molecular formula C31H45N7O8S and a molecular weight of 675.81 g/mol. Its IUPAC name is tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 162436124
• Molecular Formula: C31H45N7O8S
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.31
• IUPAC Name: tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]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)(=O)c2cnn(C)c2)C1
• InChI: InChI=1S/C31H45N7O8S/c1-6-45-29(41)25(35-28(40)22-18-37(19-22)47(43,44)24-16-33-36(5)20-24)17-32-26(39)12-8-7-11-23-14-13-21-10-9-15-38(27(21)34-23)30(42)46-31(2,3)4/h13-14,16,20,22,25H,6-12,15,17-19H2,1-5H3,(H,32,39)(H,35,40)
• InChIKey: VZJYRVQWGABTOF-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 182.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	1.70
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 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 162436124) is tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]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)(=O)c2cnn(C)c2)C1.

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

The InChIKey is VZJYRVQWGABTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O8S/c1-6-45-29(41)25(35-28(40)22-18-37(19-22)47(43,44)24-16-33-36(5)20-24)17-32-26(39)12-8-7-11-23-14-13-21-10-9-15-38(27(21)34-23)30(42)46-31(2,3)4/h13-14,16,20,22,25H,6-12,15,17-19H2,1-5H3,(H,32,39)(H,35,40).

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

tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 675.81 g/mol, XLogP of 1.70, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[[3-ethoxy-2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 162436124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).