3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H24N4O4S — CID 138748682

About 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 138748682) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 138748682
• Molecular Formula: C20H24N4O4S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.15
• IUPAC Name: 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)SC2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCCCC#N
• InChI: InChI=1S/C20H24N4O4S/c1-20(2)15(19(27)28-11-7-6-10-21)24-17(26)14(18(24)29-20)23-16(25)13(22)12-8-4-3-5-9-12/h3-5,8-9,13-15,18H,6-7,11,22H2,1-2H3,(H,23,25)/t13?,14-,15+,18?/m1/s1
• InChIKey: VDQSYDBEXVGBPI-DGSCNEQVSA-N
• XLogP: 1.08
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	1.08
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 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 138748682) is 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCCCC#N.

What is the InChIKey of 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is VDQSYDBEXVGBPI-DGSCNEQVSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-20(2)15(19(27)28-11-7-6-10-21)24-17(26)14(18(24)29-20)23-16(25)13(22)12-8-4-3-5-9-12/h3-5,8-9,13-15,18H,6-7,11,22H2,1-2H3,(H,23,25)/t13?,14-,15+,18?/m1/s1.

What are the key properties of 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 138748682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).