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

C25H27Cl3N4O13S — CID 22796668

About (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-[2-(furan-2-yl)acetyl]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-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22796668) has the molecular formula C25H27Cl3N4O13S and a molecular weight of 729.93 g/mol. Its IUPAC name is (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-[2-(furan-2-yl)acetyl]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-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22796668
• Molecular Formula: C25H27Cl3N4O13S
• Molecular Weight: 729.93 g/mol
• Exact Mass: 728.04
• IUPAC Name: (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-[2-(furan-2-yl)acetyl]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)Cc2ccco2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21
• InChI: InChI=1S/C25H27Cl3N4O13S/c1-42-25(20(39)31-17(19(37)38)12(9-44-22(29)40)10-46-21(25)31)32(16(34)8-13-4-3-7-43-13)15(33)6-2-5-14(18(35)36)30-23(41)45-11-24(26,27)28/h3-4,7,14,21H,2,5-6,8-11H2,1H3,(H2,29,40)(H,30,41)(H,35,36)(H,37,38)/t14?,21-,25-/m0/s1
• InChIKey: CVDGCOFBRUQJTQ-RTXDDVCRSA-N
• XLogP: 1.59
• TPSA: 245.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(furan-2-yl)acetyl]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-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22796668) is (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-[2-(furan-2-yl)acetyl]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-(furan-2-yl)acetyl]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-(furan-2-yl)acetyl]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)Cc2ccco2)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-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CVDGCOFBRUQJTQ-RTXDDVCRSA-N. The full InChI is InChI=1S/C25H27Cl3N4O13S/c1-42-25(20(39)31-17(19(37)38)12(9-44-22(29)40)10-46-21(25)31)32(16(34)8-13-4-3-7-43-13)15(33)6-2-5-14(18(35)36)30-23(41)45-11-24(26,27)28/h3-4,7,14,21H,2,5-6,8-11H2,1H3,(H2,29,40)(H,30,41)(H,35,36)(H,37,38)/t14?,21-,25-/m0/s1.

What are the key properties of (6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-[2-(furan-2-yl)acetyl]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-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 729.93 g/mol, XLogP of 1.59, 14 rotatable bonds, 4 hydrogen bond donors, and 12 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-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22796668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).