(2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C30H32N6O12S2 — CID 56612341

About (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56612341) has the molecular formula C30H32N6O12S2 and a molecular weight of 732.75 g/mol. Its IUPAC name is (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 56612341
• Molecular Formula: C30H32N6O12S2
• Molecular Weight: 732.75 g/mol
• Exact Mass: 732.15
• IUPAC Name: (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-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(=O)N2[C@@]1(NC(=O)C(NC(=O)N1CCN(S(C)(=O)=O)C1=O)c1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C30H32N6O12S2/c1-29(2)30(25(40)41,36-23(39)21(31-16-37)24(36)49-29)33-22(38)20(32-26(42)34-13-14-35(27(34)43)50(3,45)46)18-9-11-19(12-10-18)48-28(44)47-15-17-7-5-4-6-8-17/h4-12,16,20-21,24H,13-15H2,1-3H3,(H,31,37)(H,32,42)(H,33,38)(H,40,41)/t20?,21-,24+,30-/m0/s1
• InChIKey: AHCVXHVQYKJFAT-RJKPWIIVSA-N
• XLogP: 0.56
• TPSA: 238.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.75
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56612341) is (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-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(=O)N2[C@@]1(NC(=O)C(NC(=O)N1CCN(S(C)(=O)=O)C1=O)c1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is AHCVXHVQYKJFAT-RJKPWIIVSA-N. The full InChI is InChI=1S/C30H32N6O12S2/c1-29(2)30(25(40)41,36-23(39)21(31-16-37)24(36)49-29)33-22(38)20(32-26(42)34-13-14-35(27(34)43)50(3,45)46)18-9-11-19(12-10-18)48-28(44)47-15-17-7-5-4-6-8-17/h4-12,16,20-21,24H,13-15H2,1-3H3,(H,31,37)(H,32,42)(H,33,38)(H,40,41)/t20?,21-,24+,30-/m0/s1.

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

(2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 732.75 g/mol, XLogP of 0.56, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56612341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).