(1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C31H34N4O6 — CID 91142268

About (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91142268) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-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-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91142268
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-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](Nc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccccc4o3)C[C@@H]12
• InChI: InChI=1S/C31H34N4O6/c36-27-25-17-22(40-30-33-23-14-9-10-16-26(23)41-30)19-35(25)28(37)24(32-21-12-6-4-7-13-21)15-8-3-1-2-5-11-20-18-31(20,34-27)29(38)39/h4-7,9-14,16,20,22,24-25,32H,1-3,8,15,17-19H2,(H,34,36)(H,38,39)/t20-,22-,24+,25+,31-/m1/s1
• InChIKey: SGXUCTDRBGADQI-KMUYLIRQSA-N
• XLogP: 4.14
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.14
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-anilino-18-(1,3-benzoxazol-2-yloxy)-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-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91142268) is (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-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-anilino-18-(1,3-benzoxazol-2-yloxy)-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-anilino-18-(1,3-benzoxazol-2-yloxy)-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](Nc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccccc4o3)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is SGXUCTDRBGADQI-KMUYLIRQSA-N. The full InChI is InChI=1S/C31H34N4O6/c36-27-25-17-22(40-30-33-23-14-9-10-16-26(23)41-30)19-35(25)28(37)24(32-21-12-6-4-7-13-21)15-8-3-1-2-5-11-20-18-31(20,34-27)29(38)39/h4-7,9-14,16,20,22,24-25,32H,1-3,8,15,17-19H2,(H,34,36)(H,38,39)/t20-,22-,24+,25+,31-/m1/s1.

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

(1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 4.14, 5 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-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91142268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).