(1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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

C34H38FN5O8 — CID 91293968

About (1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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 91293968) has the molecular formula C34H38FN5O8 and a molecular weight of 663.70 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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: 91293968
• Molecular Formula: C34H38FN5O8
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.27
• IUPAC Name: (1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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=C1N[C@]2(C(=O)O)C[C@H]2C=CCCCCC[C@H](Nc2c(N3CCC3)c(=O)c2=O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C34H38FN5O8/c35-23-10-6-8-19-16-39(18-22(19)23)33(47)48-21-14-25-30(43)37-34(32(45)46)15-20(34)9-4-2-1-3-5-11-24(31(44)40(25)17-21)36-26-27(29(42)28(26)41)38-12-7-13-38/h4,6,8-10,20-21,24-25,36H,1-3,5,7,11-18H2,(H,37,43)(H,45,46)/t20-,21-,24+,25+,34-/m1/s1
• InChIKey: GEGSKNDVRJYUKF-RWXSAOOUSA-N
• XLogP: 2.01
• TPSA: 165.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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 91293968) is (1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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=C1N[C@]2(C(=O)O)C[C@H]2C=CCCCCC[C@H](Nc2c(N3CCC3)c(=O)c2=O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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 GEGSKNDVRJYUKF-RWXSAOOUSA-N. The full InChI is InChI=1S/C34H38FN5O8/c35-23-10-6-8-19-16-39(18-22(19)23)33(47)48-21-14-25-30(43)37-34(32(45)46)15-20(34)9-4-2-1-3-5-11-24(31(44)40(25)17-21)36-26-27(29(42)28(26)41)38-12-7-13-38/h4,6,8-10,20-21,24-25,36H,1-3,5,7,11-18H2,(H,37,43)(H,45,46)/t20-,21-,24+,25+,34-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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 663.70 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-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 91293968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).