(2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C27H25N3O7S — CID 54549354

About (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54549354) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54549354
• Molecular Formula: C27H25N3O7S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.14
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: Cc1ccc2oc(=O)c(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)cc2c1
• InChI: InChI=1S/C27H25N3O7S/c1-13-9-10-17-15(11-13)12-16(26(36)37-17)21(31)28-18(14-7-5-4-6-8-14)22(32)29-19-23(33)30-20(25(34)35)27(2,3)38-24(19)30/h4-12,18-20,24H,1-3H3,(H,28,31)(H,29,32)(H,34,35)/t18?,19-,20+,24-/m1/s1
• InChIKey: ZIUQFCSUJFETEG-JLVXQPSGSA-N
• XLogP: 2.20
• TPSA: 146.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54549354) is (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1ccc2oc(=O)c(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)cc2c1.

What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is ZIUQFCSUJFETEG-JLVXQPSGSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-13-9-10-17-15(11-13)12-16(26(36)37-17)21(31)28-18(14-7-5-4-6-8-14)22(32)29-19-23(33)30-20(25(34)35)27(2,3)38-24(19)30/h4-12,18-20,24H,1-3H3,(H,28,31)(H,29,32)(H,34,35)/t18?,19-,20+,24-/m1/s1.

What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54549354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).