(2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C₄₇H₆₄N₆O₉ — CID 159415830

About (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

(2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 159415830) has the molecular formula C₄₇H₆₄N₆O₉ and a molecular weight of 857.06 g/mol. Its IUPAC name is (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 159415830
• Molecular Formula: C₄₇H₆₄N₆O₉
• Molecular Weight: 857.06 g/mol
• Exact Mass: 856.47
• IUPAC Name: (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1CC1(CC(=O)[C@@H]1CC(Oc2cc(-n3ccc(NC(C)C)n3)nc3cc(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2C[C@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C47H64N6O9/c1-7-31-25-47(31,45(57)58)26-39(54)38-22-34(27-52(38)44(56)36(46(4,5)6)23-43(55)62-33-19-29-18-30(29)20-33)61-40-24-42(53-11-10-41(50-53)48-28(2)3)49-37-21-32(8-9-35(37)40)60-17-14-51-12-15-59-16-13-51/h8-11,21,24,28-31,33-34,36,38H,7,12-20,22-23,25-27H2,1-6H3,(H,48,50)(H,57,58)/t29-,30?,31+,33?,34?,36+,38-,47?/m0/s1
• InChIKey: SJEJPCVSKPXKQU-CYHQUVIJSA-N
• XLogP: 6.15
• TPSA: 174.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.06
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 159415830) is (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1CC1(CC(=O)[C@@H]1CC(Oc2cc(-n3ccc(NC(C)C)n3)nc3cc(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2C[C@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is SJEJPCVSKPXKQU-CYHQUVIJSA-N. The full InChI is InChI=1S/C47H64N6O9/c1-7-31-25-47(31,45(57)58)26-39(54)38-22-34(27-52(38)44(56)36(46(4,5)6)23-43(55)62-33-19-29-18-30(29)20-33)61-40-24-42(53-11-10-41(50-53)48-28(2)3)49-37-21-32(8-9-35(37)40)60-17-14-51-12-15-59-16-13-51/h8-11,21,24,28-31,33-34,36,38H,7,12-20,22-23,25-27H2,1-6H3,(H,48,50)(H,57,58)/t29-,30?,31+,33?,34?,36+,38-,47?/m0/s1.

What are the key properties of (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

(2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 857.06 g/mol, XLogP of 6.15, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159415830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159415830 — identifiers, structure, computed properties (public domain)

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