(2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C28H25N3O10S — CID 54023884

About (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54023884) has the molecular formula C28H25N3O10S and a molecular weight of 595.59 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54023884
• Molecular Formula: C28H25N3O10S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.13
• IUPAC Name: (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COC(=O)Oc1cccc2cc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)c(=O)oc12
• InChI: InChI=1S/C28H25N3O10S/c1-28(2)20(25(35)36)31-23(34)18(24(31)42-28)30-22(33)17(13-8-5-4-6-9-13)29-21(32)15-12-14-10-7-11-16(40-27(38)39-3)19(14)41-26(15)37/h4-12,17-18,20,24H,1-3H3,(H,29,32)(H,30,33)(H,35,36)/t17?,18-,20+,24-/m1/s1
• InChIKey: LAUQJDAEKCNOGQ-QZISKZHOSA-N
• XLogP: 2.04
• TPSA: 181.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54023884) is (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)Oc1cccc2cc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)c(=O)oc12.

What is the InChIKey of (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is LAUQJDAEKCNOGQ-QZISKZHOSA-N. The full InChI is InChI=1S/C28H25N3O10S/c1-28(2)20(25(35)36)31-23(34)18(24(31)42-28)30-22(33)17(13-8-5-4-6-9-13)29-21(32)15-12-14-10-7-11-16(40-27(38)39-3)19(14)41-26(15)37/h4-12,17-18,20,24H,1-3H3,(H,29,32)(H,30,33)(H,35,36)/t17?,18-,20+,24-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 595.59 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54023884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).