(1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H39N5O5S — CID 90756058

About (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 90756058) has the molecular formula C37H39N5O5S and a molecular weight of 665.82 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 90756058
• Molecular Formula: C37H39N5O5S
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.27
• IUPAC Name: (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1N[C@]2(C(=O)NOc3ccccc3)C[C@H]2C=CCCCCC[C@H](Nc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12
• InChI: InChI=1S/C37H39N5O5S/c43-33-31-22-28(46-36-39-29-19-12-13-21-32(29)48-36)24-42(31)34(44)30(38-26-15-7-4-8-16-26)20-11-3-1-2-6-14-25-23-37(25,40-33)35(45)41-47-27-17-9-5-10-18-27/h4-10,12-19,21,25,28,30-31,38H,1-3,11,20,22-24H2,(H,40,43)(H,41,45)/t25-,28-,30+,31+,37-/m1/s1
• InChIKey: DAPMJUTYIPBYEZ-RIGCIYBASA-N
• XLogP: 5.63
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 90756058) is (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NOc3ccccc3)C[C@H]2C=CCCCCC[C@H](Nc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.

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

The InChIKey is DAPMJUTYIPBYEZ-RIGCIYBASA-N. The full InChI is InChI=1S/C37H39N5O5S/c43-33-31-22-28(46-36-39-29-19-12-13-21-32(29)48-36)24-42(31)34(44)30(38-26-15-7-4-8-16-26)20-11-3-1-2-6-14-25-23-37(25,40-33)35(45)41-47-27-17-9-5-10-18-27/h4-10,12-19,21,25,28,30-31,38H,1-3,11,20,22-24H2,(H,40,43)(H,41,45)/t25-,28-,30+,31+,37-/m1/s1.

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

(1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 665.82 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 90756058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).