trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid

C33H35ClF4N4O5S — CID 70831769

About trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70831769) has the molecular formula C33H35ClF4N4O5S and a molecular weight of 711.18 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 70831769
• Molecular Formula: C33H35ClF4N4O5S
• Molecular Weight: 711.18 g/mol
• Exact Mass: 710.20
• IUPAC Name: trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CNC(=O)[C@@H]1C[C@@H](Oc2nc3ccc(Cl)cc3s2)CN1C(=O)[C@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O)Nc1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H35ClF4N4O5S/c1-39-29(43)27-16-23(47-32-41-25-10-9-20(34)14-28(25)48-32)17-42(27)30(44)26(40-22-13-19(33(36,37)38)12-21(35)15-22)8-6-4-2-3-5-7-18-11-24(18)31(45)46/h5,7,9-10,12-15,18,23-24,26-27,40H,2-4,6,8,11,16-17H2,1H3,(H,39,43)(H,45,46)/b7-5-/t18-,23-,24+,26+,27+/m1/s1
• InChIKey: GOAAWMDIGCAZJF-FUUKWGKTSA-N
• XLogP: 6.91
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.18
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid (CID 70831769) is trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid is CNC(=O)[C@@H]1C[C@@H](Oc2nc3ccc(Cl)cc3s2)CN1C(=O)[C@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O)Nc1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is GOAAWMDIGCAZJF-FUUKWGKTSA-N. The full InChI is InChI=1S/C33H35ClF4N4O5S/c1-39-29(43)27-16-23(47-32-41-25-10-9-20(34)14-28(25)48-32)17-42(27)30(44)26(40-22-13-19(33(36,37)38)12-21(35)15-22)8-6-4-2-3-5-7-18-11-24(18)31(45)46/h5,7,9-10,12-15,18,23-24,26-27,40H,2-4,6,8,11,16-17H2,1H3,(H,39,43)(H,45,46)/b7-5-/t18-,23-,24+,26+,27+/m1/s1.

What are the key properties of trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 711.18 g/mol, XLogP of 6.91, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70831769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).