(1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H35FN4O5S — CID 91275496

About (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91275496) has the molecular formula C32H35FN4O5S and a molecular weight of 606.72 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91275496
• Molecular Formula: C32H35FN4O5S
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.23
• IUPAC Name: (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C1N[C@]2(C(=O)O)C[C@H]2C=CCCCCC[C@H](NCc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(F)cc4s3)C[C@@H]12
• InChI: InChI=1S/C32H35FN4O5S/c33-22-13-14-24-27(15-22)43-31(35-24)42-23-16-26-28(38)36-32(30(40)41)17-21(32)11-7-2-1-3-8-12-25(29(39)37(26)19-23)34-18-20-9-5-4-6-10-20/h4-7,9-11,13-15,21,23,25-26,34H,1-3,8,12,16-19H2,(H,36,38)(H,40,41)/t21-,23-,25+,26+,32-/m1/s1
• InChIKey: YULIWURWHRBZAD-VBELVXBRSA-N
• XLogP: 4.42
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91275496) is (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C1N[C@]2(C(=O)O)C[C@H]2C=CCCCCC[C@H](NCc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(F)cc4s3)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is YULIWURWHRBZAD-VBELVXBRSA-N. The full InChI is InChI=1S/C32H35FN4O5S/c33-22-13-14-24-27(15-22)43-31(35-24)42-23-16-26-28(38)36-32(30(40)41)17-21(32)11-7-2-1-3-8-12-25(29(39)37(26)19-23)34-18-20-9-5-4-6-10-20/h4-7,9-11,13-15,21,23,25-26,34H,1-3,8,12,16-19H2,(H,36,38)(H,40,41)/t21-,23-,25+,26+,32-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 606.72 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91275496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).