benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid

C30H38N4O5S — CID 175290779

About benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid

benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid (PubChem CID 175290779) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
• PubChem CID: 175290779
• Molecular Formula: C30H38N4O5S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.26
• IUPAC Name: benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NC(CCCCN(Cc1ccccc1)C(=O)O)C(=O)N(Cc1ccncc1)Cc1cccs1
• InChI: InChI=1S/C30H38N4O5S/c1-30(2,3)39-28(36)32-26(13-7-8-18-33(29(37)38)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,37,38)
• InChIKey: RKRPELAJTLKQDM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid (CID 175290779) is benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid.

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

The canonical SMILES for benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid is CC(C)(C)OC(=O)NC(CCCCN(Cc1ccccc1)C(=O)O)C(=O)N(Cc1ccncc1)Cc1cccs1.

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

The InChIKey is RKRPELAJTLKQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-30(2,3)39-28(36)32-26(13-7-8-18-33(29(37)38)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,37,38).

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

benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid has a molecular weight of 566.72 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid is sourced from PubChem (CID 175290779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).