(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C34H29N3O5S — CID 102182209

About (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 102182209) has the molecular formula C34H29N3O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 102182209
• Molecular Formula: C34H29N3O5S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.18
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)Cc3ccc4ccc5cccc6ccc3c4c56)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C34H29N3O5S/c1-34(2)29(33(41)42)37-31(40)28(32(37)43-34)36-30(39)27(21-7-4-3-5-8-21)35-24(38)17-22-14-13-20-12-11-18-9-6-10-19-15-16-23(22)26(20)25(18)19/h3-16,27-29,32H,17H2,1-2H3,(H,35,38)(H,36,39)(H,41,42)/t27?,28-,29+,32-/m1/s1
• InChIKey: SFQFEGODDRUSIE-AHQXAUCJSA-N
• XLogP: 4.62
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 102182209) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)Cc3ccc4ccc5cccc6ccc3c4c56)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is SFQFEGODDRUSIE-AHQXAUCJSA-N. The full InChI is InChI=1S/C34H29N3O5S/c1-34(2)29(33(41)42)37-31(40)28(32(37)43-34)36-30(39)27(21-7-4-3-5-8-21)35-24(38)17-22-14-13-20-12-11-18-9-6-10-19-15-16-23(22)26(20)25(18)19/h3-16,27-29,32H,17H2,1-2H3,(H,35,38)(H,36,39)(H,41,42)/t27?,28-,29+,32-/m1/s1.

What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 591.69 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 102182209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).