(1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H39FN4O8 — CID 42598363

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

(1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 42598363) has the molecular formula C32H39FN4O8 and a molecular weight of 626.68 g/mol. Its IUPAC name is (1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 42598363
• Molecular Formula: C32H39FN4O8
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.28
• IUPAC Name: (1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C(N[C@@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCC1
• InChI: InChI=1S/C32H39FN4O8/c33-24-12-6-8-19-16-36(18-23(19)24)31(43)45-22-14-26-27(38)35-32(29(40)41)15-20(32)9-4-2-1-3-5-13-25(28(39)37(26)17-22)34-30(42)44-21-10-7-11-21/h4,6,8-9,12,20-22,25-26H,1-3,5,7,10-11,13-18H2,(H,34,42)(H,35,38)(H,40,41)/b9-4-/t20?,22-,25-,26+,32-/m1/s1
• InChIKey: KAVBJCJJZGZSHO-ZCHLKPSISA-N
• XLogP: 3.37
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	3.37
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,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 42598363) is (1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)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,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C(N[C@@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCC1.

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

The InChIKey is KAVBJCJJZGZSHO-ZCHLKPSISA-N. The full InChI is InChI=1S/C32H39FN4O8/c33-24-12-6-8-19-16-36(18-23(19)24)31(43)45-22-14-26-27(38)35-32(29(40)41)15-20(32)9-4-2-1-3-5-13-25(28(39)37(26)17-22)34-30(42)44-21-10-7-11-21/h4,6,8-9,12,20-22,25-26H,1-3,5,7,10-11,13-18H2,(H,34,42)(H,35,38)(H,40,41)/b9-4-/t20?,22-,25-,26+,32-/m1/s1.

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

(1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 626.68 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 42598363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).