(6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H29Cl3N4O12S — CID 22796670

About (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22796670) has the molecular formula C27H29Cl3N4O12S and a molecular weight of 739.97 g/mol. Its IUPAC name is (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22796670
• Molecular Formula: C27H29Cl3N4O12S
• Molecular Weight: 739.97 g/mol
• Exact Mass: 738.06
• IUPAC Name: (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(N(C(=O)CCCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O)C(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21
• InChI: InChI=1S/C27H29Cl3N4O12S/c1-44-27(22(41)33-19(21(39)40)15(11-45-24(31)42)12-47-23(27)33)34(18(36)10-14-6-3-2-4-7-14)17(35)9-5-8-16(20(37)38)32-25(43)46-13-26(28,29)30/h2-4,6-7,16,23H,5,8-13H2,1H3,(H2,31,42)(H,32,43)(H,37,38)(H,39,40)/t16?,23-,27-/m0/s1
• InChIKey: KBHKVBJCTPJOSS-YWGLWEGWSA-N
• XLogP: 2.00
• TPSA: 232.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.97
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22796670) is (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(N(C(=O)CCCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O)C(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21.

What is the InChIKey of (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KBHKVBJCTPJOSS-YWGLWEGWSA-N. The full InChI is InChI=1S/C27H29Cl3N4O12S/c1-44-27(22(41)33-19(21(39)40)15(11-45-24(31)42)12-47-23(27)33)34(18(36)10-14-6-3-2-4-7-14)17(35)9-5-8-16(20(37)38)32-25(43)46-13-26(28,29)30/h2-4,6-7,16,23H,5,8-13H2,1H3,(H2,31,42)(H,32,43)(H,37,38)(H,39,40)/t16?,23-,27-/m0/s1.

What are the key properties of (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 739.97 g/mol, XLogP of 2.00, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22796670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).