[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate

C30H38N4O5S — CID 123724731

About [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate

[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate (PubChem CID 123724731) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
• PubChem CID: 123724731
• Molecular Formula: C30H38N4O5S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.26
• IUPAC Name: [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1ccncc1)Cc1cccs1
• InChI: InChI=1S/C30H38N4O5S/c1-30(2,3)39-29(37)33-26(13-7-8-18-38-28(36)32-20-23-10-5-4-6-11-23)27(35)34(22-25-12-9-19-40-25)21-24-14-16-31-17-15-24/h4-6,9-12,14-17,19,26H,7-8,13,18,20-22H2,1-3H3,(H,32,36)(H,33,37)/t26-/m0/s1
• InChIKey: JLSPSQAXSHLRIW-SANMLTNESA-N
• XLogP: 5.66
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate?

The IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate (CID 123724731) is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate.

What is the SMILES notation for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate?

The canonical SMILES for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate is CC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1ccncc1)Cc1cccs1.

What is the InChIKey of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate?

The InChIKey is JLSPSQAXSHLRIW-SANMLTNESA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-30(2,3)39-29(37)33-26(13-7-8-18-38-28(36)32-20-23-10-5-4-6-11-23)27(35)34(22-25-12-9-19-40-25)21-24-14-16-31-17-15-24/h4-6,9-12,14-17,19,26H,7-8,13,18,20-22H2,1-3H3,(H,32,36)(H,33,37)/t26-/m0/s1.

What are the key properties of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate?

[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate has a molecular weight of 566.72 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate is sourced from PubChem (CID 123724731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).