(1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C37H43FN6O12S — CID 59554169

About (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 59554169) has the molecular formula C37H43FN6O12S and a molecular weight of 814.85 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 59554169
• Molecular Formula: C37H43FN6O12S
• Molecular Weight: 814.85 g/mol
• Exact Mass: 814.26
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C=C\[C@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C37H43FN6O12S/c1-36(2,3)56-34(49)39-27-14-16-42(57(53,54)30-13-5-4-12-28(30)44(51)52)15-7-6-10-23-18-37(23,33(47)48)40-31(45)29-17-24(20-43(29)32(27)46)55-35(50)41-19-22-9-8-11-26(38)25(22)21-41/h4-6,8-13,23-24,27,29H,7,14-21H2,1-3H3,(H,39,49)(H,40,45)(H,47,48)/b10-6-/t23-,24+,27-,29-,37+/m0/s1
• InChIKey: FOFTZIPUYOCVQI-KLNQOMFYSA-N
• XLogP: 3.05
• TPSA: 235.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.85
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 59554169) is (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C=C\[C@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is FOFTZIPUYOCVQI-KLNQOMFYSA-N. The full InChI is InChI=1S/C37H43FN6O12S/c1-36(2,3)56-34(49)39-27-14-16-42(57(53,54)30-13-5-4-12-28(30)44(51)52)15-7-6-10-23-18-37(23,33(47)48)40-31(45)29-17-24(20-43(29)32(27)46)55-35(50)41-19-22-9-8-11-26(38)25(22)21-41/h4-6,8-13,23-24,27,29H,7,14-21H2,1-3H3,(H,39,49)(H,40,45)(H,47,48)/b10-6-/t23-,24+,27-,29-,37+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 814.85 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 59554169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).