(2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide

C36H41FN4O7S — CID 121382171

IUPAC(2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](Oc2c3cc(F)ccc3nc3c2oc2ccccc23)CN1C(=O)CCCCCCCC[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H41FN4O7S/c37-22-13-16-28-27(18-22)33(34-32(39-28)25-10-7-8-11-30(25)48-34)47-23-19-29(35(38)43)41(20-23)31(42)12-6-4-2-1-3-5-9-21-17-26(21)36(44)40-49(45,46)24-14-15-24/h7-8,10-11,13,16,18,21,23-24,26,29H,1-6,9,12,14-15,17,19-20H2,(H2,38,43)(H,40,44)/t21-,23-,26+,29+/m1/s1
InChIKeyAEIRQZYDJHKZKL-OARFPTAASA-N
MW692.81 g/mol
LogP5.47
Rot. Bonds15

About (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 121382171) has the molecular formula C36H41FN4O7S and a molecular weight of 692.81 g/mol. Its IUPAC name is (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
PubChem CID121382171
Molecular FormulaC36H41FN4O7S
Molecular Weight692.81 g/mol
Exact Mass692.27
IUPAC Name(2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](Oc2c3cc(F)ccc3nc3c2oc2ccccc23)CN1C(=O)CCCCCCCC[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H41FN4O7S/c37-22-13-16-28-27(18-22)33(34-32(39-28)25-10-7-8-11-30(25)48-34)47-23-19-29(35(38)43)41(20-23)31(42)12-6-4-2-1-3-5-9-21-17-26(21)36(44)40-49(45,46)24-14-15-24/h7-8,10-11,13,16,18,21,23-24,26,29H,1-6,9,12,14-15,17,19-20H2,(H2,38,43)(H,40,44)/t21-,23-,26+,29+/m1/s1
InChIKeyAEIRQZYDJHKZKL-OARFPTAASA-N
XLogP5.47
TPSA161.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide (CID 121382171) is (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](Oc2c3cc(F)ccc3nc3c2oc2ccccc23)CN1C(=O)CCCCCCCC[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide?
The InChIKey is AEIRQZYDJHKZKL-OARFPTAASA-N. The full InChI is InChI=1S/C36H41FN4O7S/c37-22-13-16-28-27(18-22)33(34-32(39-28)25-10-7-8-11-30(25)48-34)47-23-19-29(35(38)43)41(20-23)31(42)12-6-4-2-1-3-5-9-21-17-26(21)36(44)40-49(45,46)24-14-15-24/h7-8,10-11,13,16,18,21,23-24,26,29H,1-6,9,12,14-15,17,19-20H2,(H2,38,43)(H,40,44)/t21-,23-,26+,29+/m1/s1.
What are the key properties of (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide?
(2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 692.81 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121382171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).