(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H41N3O6S2 — CID 58176696

About (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176696) has the molecular formula C36H41N3O6S2 and a molecular weight of 675.87 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176696
• Molecular Formula: C36H41N3O6S2
• Molecular Weight: 675.87 g/mol
• Exact Mass: 675.24
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12
• InChI: InChI=1S/C36H41N3O6S2/c40-31-22-36(34(42)38-47(43,44)28-17-18-28)21-26(36)14-8-3-1-2-7-13-25(19-24-11-5-4-6-12-24)33(41)39-23-27(20-30(31)39)45-35-37-29-15-9-10-16-32(29)46-35/h4-6,8-12,14-16,25-28,30H,1-3,7,13,17-23H2,(H,38,42)/b14-8-/t25-,26+,27-,30+,36-/m1/s1
• InChIKey: YDLHQWFCKHSHJF-KJNHBANYSA-N
• XLogP: 5.60
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.87
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176696) is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.

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

The InChIKey is YDLHQWFCKHSHJF-KJNHBANYSA-N. The full InChI is InChI=1S/C36H41N3O6S2/c40-31-22-36(34(42)38-47(43,44)28-17-18-28)21-26(36)14-8-3-1-2-7-13-25(19-24-11-5-4-6-12-24)33(41)39-23-27(20-30(31)39)45-35-37-29-15-9-10-16-32(29)46-35/h4-6,8-12,14-16,25-28,30H,1-3,7,13,17-23H2,(H,38,42)/b14-8-/t25-,26+,27-,30+,36-/m1/s1.

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

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 675.87 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).