tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde

C58H65F3N12O9 — CID 157134160

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde (PubChem CID 157134160) has the molecular formula C58H65F3N12O9 and a molecular weight of 1131.23 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157134160
• Molecular Formula: C58H65F3N12O9
• Molecular Weight: 1131.23 g/mol
• Exact Mass: 1130.49
• IUPAC Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1)NC(=O)OC(C)(C)C.NC(N)=Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1.O=CC(F)(F)F
• InChI: InChI=1S/C33H40N6O6.C23H24N6O2.C2HF3O/c1-32(2,3)44-30(42)37-29(38-31(43)45-33(4,5)6)35-25-11-8-22(9-12-25)23-15-17-39(18-16-23)27(41)14-7-21-19-24-10-13-26(40)36-28(24)34-20-21;24-23(25)27-19-5-2-16(3-6-19)17-9-11-29(12-10-17)21(31)8-1-15-13-18-4-7-20(30)28-22(18)26-14-15;3-2(4,5)1-6/h7-9,11-12,14-15,19-20H,10,13,16-18H2,1-6H3,(H,34,36,40)(H2,35,37,38,42,43);1-3,5-6,8-9,13-14H,4,7,10-12H2,(H4,24,25,27)(H,26,28,30);1H/b14-7+;8-1+
• InChIKey: AJKRPVAOLOGALL-UZZQEOMLSA-N
• XLogP: 8.28
• TPSA: 295.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1131.23
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde (CID 157134160) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)NC(=Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1)NC(=O)OC(C)(C)C.NC(N)=Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde?

The InChIKey is AJKRPVAOLOGALL-UZZQEOMLSA-N. The full InChI is InChI=1S/C33H40N6O6.C23H24N6O2.C2HF3O/c1-32(2,3)44-30(42)37-29(38-31(43)45-33(4,5)6)35-25-11-8-22(9-12-25)23-15-17-39(18-16-23)27(41)14-7-21-19-24-10-13-26(40)36-28(24)34-20-21;24-23(25)27-19-5-2-16(3-6-19)17-9-11-29(12-10-17)21(31)8-1-15-13-18-4-7-20(30)28-22(18)26-14-15;3-2(4,5)1-6/h7-9,11-12,14-15,19-20H,10,13,16-18H2,1-6H3,(H,34,36,40)(H2,35,37,38,42,43);1-3,5-6,8-9,13-14H,4,7,10-12H2,(H4,24,25,27)(H,26,28,30);1H/b14-7+;8-1+;.

What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1131.23 g/mol, XLogP of 8.28, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157134160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).