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

C37H42FN3O6S2 — CID 58176523

About (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-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-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176523) has the molecular formula C37H42FN3O6S2 and a molecular weight of 707.89 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-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-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176523
• Molecular Formula: C37H42FN3O6S2
• Molecular Weight: 707.89 g/mol
• Exact Mass: 707.25
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccccc6s5)CN4C(=O)[C@@H](Cc4ccc(F)cc4)CCCCC/C=C\[C@H]2C3)CC1
• InChI: InChI=1S/C37H42FN3O6S2/c1-36(17-18-36)49(45,46)40-34(44)37-21-26(37)10-6-4-2-3-5-9-25(19-24-13-15-27(38)16-14-24)33(43)41-23-28(20-30(41)31(42)22-37)47-35-39-29-11-7-8-12-32(29)48-35/h6-8,10-16,25-26,28,30H,2-5,9,17-23H2,1H3,(H,40,44)/b10-6-/t25-,26+,28-,30+,37-/m1/s1
• InChIKey: YWWCSVDAKKMQKU-DTLOYDABSA-N
• XLogP: 6.13
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.89
LogP ≤ 5	6.13
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-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-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-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176523) is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-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-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-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-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccccc6s5)CN4C(=O)[C@@H](Cc4ccc(F)cc4)CCCCC/C=C\[C@H]2C3)CC1.

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

The InChIKey is YWWCSVDAKKMQKU-DTLOYDABSA-N. The full InChI is InChI=1S/C37H42FN3O6S2/c1-36(17-18-36)49(45,46)40-34(44)37-21-26(37)10-6-4-2-3-5-9-25(19-24-13-15-27(38)16-14-24)33(43)41-23-28(20-30(41)31(42)22-37)47-35-39-29-11-7-8-12-32(29)48-35/h6-8,10-16,25-26,28,30H,2-5,9,17-23H2,1H3,(H,40,44)/b10-6-/t25-,26+,28-,30+,37-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-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-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 707.89 g/mol, XLogP of 6.13, 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-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).