(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C25H29ClN4O9S2 — CID 54200160

About (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54200160) has the molecular formula C25H29ClN4O9S2 and a molecular weight of 629.11 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-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-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54200160
• Molecular Formula: C25H29ClN4O9S2
• Molecular Weight: 629.11 g/mol
• Exact Mass: 628.11
• IUPAC Name: (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@@]1(COC(=O)C1N2C(=O)C[C@@H]2S(=O)(=O)[C@@]1(C)CCl)C(=O)O
• InChI: InChI=1S/C25H29ClN4O9S2/c1-23(2)25(22(35)36,11-39-21(34)17-24(3,10-26)41(37,38)14-9-13(31)29(14)17)30-19(33)16(20(30)40-23)28-18(32)15(27)12-7-5-4-6-8-12/h4-8,14-17,20H,9-11,27H2,1-3H3,(H,28,32)(H,35,36)/t14-,15?,16+,17?,20+,24-,25-/m0/s1
• InChIKey: POQYMELNNBVECI-OHWKMZTRSA-N
• XLogP: -0.42
• TPSA: 193.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.11
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-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-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54200160) is (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-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-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-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-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@@]1(COC(=O)C1N2C(=O)C[C@@H]2S(=O)(=O)[C@@]1(C)CCl)C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is POQYMELNNBVECI-OHWKMZTRSA-N. The full InChI is InChI=1S/C25H29ClN4O9S2/c1-23(2)25(22(35)36,11-39-21(34)17-24(3,10-26)41(37,38)14-9-13(31)29(14)17)30-19(33)16(20(30)40-23)28-18(32)15(27)12-7-5-4-6-8-12/h4-8,14-17,20H,9-11,27H2,1-3H3,(H,28,32)(H,35,36)/t14-,15?,16+,17?,20+,24-,25-/m0/s1.

What are the key properties of (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 629.11 g/mol, XLogP of -0.42, 8 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-amino-2-phenylacetyl)amino]-2-[[(3R,5S)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54200160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).