tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

C28H42N6O5S — CID 67054141

About tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (PubChem CID 67054141) has the molecular formula C28H42N6O5S and a molecular weight of 574.75 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• PubChem CID: 67054141
• Molecular Formula: C28H42N6O5S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.29
• IUPAC Name: tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• SMILES: CCCNC(=O)NC(CCCCN1CCOCC1)c1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1
• InChI: InChI=1S/C28H42N6O5S/c1-5-11-29-26(36)32-21(8-6-7-12-34-13-15-38-16-14-34)20-9-10-22(30-17-20)25(35)31-23-18-40-19-24(23)33-27(37)39-28(2,3)4/h9-10,17-19,21H,5-8,11-16H2,1-4H3,(H,31,35)(H,33,37)(H2,29,32,36)
• InChIKey: GIVJAZQOPRZCCG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (CID 67054141) is tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is CCCNC(=O)NC(CCCCN1CCOCC1)c1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1.

What is the InChIKey of tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The InChIKey is GIVJAZQOPRZCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O5S/c1-5-11-29-26(36)32-21(8-6-7-12-34-13-15-38-16-14-34)20-9-10-22(30-17-20)25(35)31-23-18-40-19-24(23)33-27(37)39-28(2,3)4/h9-10,17-19,21H,5-8,11-16H2,1-4H3,(H,31,35)(H,33,37)(H2,29,32,36).

What are the key properties of tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate has a molecular weight of 574.75 g/mol, XLogP of 5.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is sourced from PubChem (CID 67054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).