trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C47H65N5O7 — CID 160570111

About trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 160570111) has the molecular formula C47H65N5O7 and a molecular weight of 812.06 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 160570111
• Molecular Formula: C47H65N5O7
• Molecular Weight: 812.06 g/mol
• Exact Mass: 811.49
• IUPAC Name: trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-n3ccc(CC(C)C)n3)nc3cc(OCCN(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)CC1CC2C[C@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C47H65N5O7/c1-9-32-25-47(32,45(56)57)26-41(54)40-23-36(27-51(40)44(55)38(46(4,5)6)21-34(53)19-29-17-30-20-31(30)18-29)59-42-24-43(52-13-12-33(49-52)16-28(2)3)48-39-22-35(10-11-37(39)42)58-15-14-50(7)8/h10-13,22,24,28-32,36,38,40H,9,14-21,23,25-27H2,1-8H3,(H,56,57)/t29?,30-,31?,32-,36?,38-,40+,47-/m1/s1
• InChIKey: UGIHYBCTDLTBTI-HFTRHMLMSA-N
• XLogP: 7.43
• TPSA: 144.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.06
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 160570111) is trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-n3ccc(CC(C)C)n3)nc3cc(OCCN(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)CC1CC2C[C@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is UGIHYBCTDLTBTI-HFTRHMLMSA-N. The full InChI is InChI=1S/C47H65N5O7/c1-9-32-25-47(32,45(56)57)26-41(54)40-23-36(27-51(40)44(55)38(46(4,5)6)21-34(53)19-29-17-30-20-31(30)18-29)59-42-24-43(52-13-12-33(49-52)16-28(2)3)48-39-22-35(10-11-37(39)42)58-15-14-50(7)8/h10-13,22,24,28-32,36,38,40H,9,14-21,23,25-27H2,1-8H3,(H,56,57)/t29?,30-,31?,32-,36?,38-,40+,47-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 812.06 g/mol, XLogP of 7.43, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 160570111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).