tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

C29H44N6O5S — CID 67054128

About tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (PubChem CID 67054128) has the molecular formula C29H44N6O5S and a molecular weight of 588.78 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• PubChem CID: 67054128
• Molecular Formula: C29H44N6O5S
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.31
• IUPAC Name: tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• SMILES: CCC(C)NC(=O)N(CCCCN1CCOCC1)Cc1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1
• InChI: InChI=1S/C29H44N6O5S/c1-6-21(2)31-27(37)35(12-8-7-11-34-13-15-39-16-14-34)18-22-9-10-23(30-17-22)26(36)32-24-19-41-20-25(24)33-28(38)40-29(3,4)5/h9-10,17,19-21H,6-8,11-16,18H2,1-5H3,(H,31,37)(H,32,36)(H,33,38)
• InChIKey: DHEVSSKGZFBKIK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
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-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (CID 67054128) is tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is CCC(C)NC(=O)N(CCCCN1CCOCC1)Cc1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1.

What is the InChIKey of tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The InChIKey is DHEVSSKGZFBKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O5S/c1-6-21(2)31-27(37)35(12-8-7-11-34-13-15-39-16-14-34)18-22-9-10-23(30-17-22)26(36)32-24-19-41-20-25(24)33-28(38)40-29(3,4)5/h9-10,17,19-21H,6-8,11-16,18H2,1-5H3,(H,31,37)(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate has a molecular weight of 588.78 g/mol, XLogP of 5.16, 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-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is sourced from PubChem (CID 67054128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).