1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide

C31H34N6O4S — CID 123887835

About 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide

1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide (PubChem CID 123887835) has the molecular formula C31H34N6O4S and a molecular weight of 586.72 g/mol. Its IUPAC name is 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide
• PubChem CID: 123887835
• Molecular Formula: C31H34N6O4S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.24
• IUPAC Name: 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide
• SMILES: CC1N2C(=O)C(NC(=O)C3(c4ccc(O)cc4)CN3C(=O)CN(Cc3ccccn3)Cc3ccccn3)C2SC1(C)C
• InChI: InChI=1S/C31H34N6O4S/c1-20-30(2,3)42-28-26(27(40)37(20)28)34-29(41)31(21-10-12-24(38)13-11-21)19-36(31)25(39)18-35(16-22-8-4-6-14-32-22)17-23-9-5-7-15-33-23/h4-15,20,26,28,38H,16-19H2,1-3H3,(H,34,41)
• InChIKey: LLGISDKIINPHLT-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 118.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide?

The IUPAC name of 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide (CID 123887835) is 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide.

What is the SMILES notation for 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide?

The canonical SMILES for 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide is CC1N2C(=O)C(NC(=O)C3(c4ccc(O)cc4)CN3C(=O)CN(Cc3ccccn3)Cc3ccccn3)C2SC1(C)C.

What is the InChIKey of 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide?

The InChIKey is LLGISDKIINPHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4S/c1-20-30(2,3)42-28-26(27(40)37(20)28)34-29(41)31(21-10-12-24(38)13-11-21)19-36(31)25(39)18-35(16-22-8-4-6-14-32-22)17-23-9-5-7-15-33-23/h4-15,20,26,28,38H,16-19H2,1-3H3,(H,34,41).

What are the key properties of 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide?

1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide has a molecular weight of 586.72 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]-2-(4-hydroxyphenyl)-N-(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)aziridine-2-carboxamide is sourced from PubChem (CID 123887835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).