tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate

C34H45N5O5S — CID 58208229

About tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate

tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (PubChem CID 58208229) has the molecular formula C34H45N5O5S and a molecular weight of 635.83 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
• PubChem CID: 58208229
• Molecular Formula: C34H45N5O5S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.31
• IUPAC Name: tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CN(CCCCN2CCOCC2)C(=O)NCCc2ccccc2)cn1
• InChI: InChI=1S/C34H45N5O5S/c1-34(2,3)44-33(42)37-30-25-45-24-28(30)21-31(40)29-12-11-27(22-36-29)23-39(16-8-7-15-38-17-19-43-20-18-38)32(41)35-14-13-26-9-5-4-6-10-26/h4-6,9-12,22,24-25H,7-8,13-21,23H2,1-3H3,(H,35,41)(H,37,42)
• InChIKey: OCENHDANQLHZPE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (CID 58208229) is tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CN(CCCCN2CCOCC2)C(=O)NCCc2ccccc2)cn1.

What is the InChIKey of tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?

The InChIKey is OCENHDANQLHZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5S/c1-34(2,3)44-33(42)37-30-25-45-24-28(30)21-31(40)29-12-11-27(22-36-29)23-39(16-8-7-15-38-17-19-43-20-18-38)32(41)35-14-13-26-9-5-4-6-10-26/h4-6,9-12,22,24-25H,7-8,13-21,23H2,1-3H3,(H,35,41)(H,37,42).

What are the key properties of tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?

tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate has a molecular weight of 635.83 g/mol, XLogP of 5.78, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 58208229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).