tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C36H54N6O9S — CID 122581377

About tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 122581377) has the molecular formula C36H54N6O9S and a molecular weight of 746.93 g/mol. Its IUPAC name is tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 122581377
• Molecular Formula: C36H54N6O9S
• Molecular Weight: 746.93 g/mol
• Exact Mass: 746.37
• IUPAC Name: tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CNCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C(=O)OC)c(C)c1
• InChI: InChI=1S/C36H54N6O9S/c1-24-21-28(50-20-10-14-30(43)38-18-17-37-6)22-25(2)32(24)52(47,48)41-29(34(45)49-7)23-39-31(44)13-8-12-27-16-15-26-11-9-19-42(33(26)40-27)35(46)51-36(3,4)5/h15-16,21-22,29,37,41H,8-14,17-20,23H2,1-7H3,(H,38,43)(H,39,44)
• InChIKey: DRTOLUPEWJBRSX-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 194.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.93
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
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-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 122581377) is tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CNCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C(=O)OC)c(C)c1.

What is the InChIKey of tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is DRTOLUPEWJBRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O9S/c1-24-21-28(50-20-10-14-30(43)38-18-17-37-6)22-25(2)32(24)52(47,48)41-29(34(45)49-7)23-39-31(44)13-8-12-27-16-15-26-11-9-19-42(33(26)40-27)35(46)51-36(3,4)5/h15-16,21-22,29,37,41H,8-14,17-20,23H2,1-7H3,(H,38,43)(H,39,44).

What are the key properties of tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 746.93 g/mol, XLogP of 2.84, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 122581377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).