(1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H43FN4O8 — CID 68858000

About (1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 68858000) has the molecular formula C34H43FN4O8 and a molecular weight of 654.74 g/mol. Its IUPAC name is (1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-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,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 68858000
• Molecular Formula: C34H43FN4O8
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.31
• IUPAC Name: (1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-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/[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4c(F)cccc4C3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C34H43FN4O8/c35-26-13-8-9-21-19-38(16-15-25(21)26)33(45)47-24-17-28-29(40)37-34(31(42)43)18-22(34)10-4-2-1-3-5-14-27(30(41)39(28)20-24)36-32(44)46-23-11-6-7-12-23/h4,8-10,13,22-24,27-28H,1-3,5-7,11-12,14-20H2,(H,36,44)(H,37,40)(H,42,43)/b10-4+/t22-,24-,27+,28+,34-/m1/s1
• InChIKey: XAAUVOXLXABFTK-HTBQSKNNSA-N
• XLogP: 3.81
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	3.81
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,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-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,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68858000) is (1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-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,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-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,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-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/[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4c(F)cccc4C3)CN2C1=O)OC1CCCC1.

What is the InChIKey of (1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is XAAUVOXLXABFTK-HTBQSKNNSA-N. The full InChI is InChI=1S/C34H43FN4O8/c35-26-13-8-9-21-19-38(16-15-25(21)26)33(45)47-24-17-28-29(40)37-34(31(42)43)18-22(34)10-4-2-1-3-5-14-27(30(41)39(28)20-24)36-32(44)46-23-11-6-7-12-23/h4,8-10,13,22-24,27-28H,1-3,5-7,11-12,14-20H2,(H,36,44)(H,37,40)(H,42,43)/b10-4+/t22-,24-,27+,28+,34-/m1/s1.

What are the key properties of (1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-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 654.74 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(5-fluoro-3,4-dihydro-1H-isoquinoline-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 68858000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).