tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

C32H42F2N6O5S — CID 143897005

About tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (PubChem CID 143897005) has the molecular formula C32H42F2N6O5S and a molecular weight of 660.79 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• PubChem CID: 143897005
• Molecular Formula: C32H42F2N6O5S
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.29
• IUPAC Name: tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• SMILES: C/C(F)=C\C=C(/C=C(\C)F)NC(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1
• InChI: InChI=1S/C32H42F2N6O5S/c1-22(33)7-9-25(17-23(2)34)36-30(42)40(12-6-11-39-13-15-44-16-14-39)19-24-8-10-26(35-18-24)29(41)37-27-20-46-21-28(27)38-31(43)45-32(3,4)5/h7-10,17-18,20-21H,6,11-16,19H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)/b22-7+,23-17+,25-9+
• InChIKey: XBGHCYJEBNCIBN-ZFFPFHGASA-N
• XLogP: 6.61
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (CID 143897005) is tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is C/C(F)=C\C=C(/C=C(\C)F)NC(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1.

What is the InChIKey of tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The InChIKey is XBGHCYJEBNCIBN-ZFFPFHGASA-N. The full InChI is InChI=1S/C32H42F2N6O5S/c1-22(33)7-9-25(17-23(2)34)36-30(42)40(12-6-11-39-13-15-44-16-14-39)19-24-8-10-26(35-18-24)29(41)37-27-20-46-21-28(27)38-31(43)45-32(3,4)5/h7-10,17-18,20-21H,6,11-16,19H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)/b22-7+,23-17+,25-9+.

What are the key properties of tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate has a molecular weight of 660.79 g/mol, XLogP of 6.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[[[(2E,4E,6E)-2,7-difluoroocta-2,4,6-trien-4-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is sourced from PubChem (CID 143897005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).