trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid

C49H64ClN5O10 — CID 162190927

About trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 162190927) has the molecular formula C49H64ClN5O10 and a molecular weight of 918.53 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 162190927
• Molecular Formula: C49H64ClN5O10
• Molecular Weight: 918.53 g/mol
• Exact Mass: 917.43
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C49H64ClN5O10/c1-9-30-22-49(30,45(59)60)23-38(56)37-19-32(24-55(37)44(58)34(47(4,5)6)20-41(57)65-31-17-28-16-29(28)18-31)64-40-21-35(36-25-63-46(53-36)51-27(2)3)52-43-33(40)10-11-39(42(43)50)62-15-13-54-12-14-61-26-48(54,7)8/h9-11,21,25,27-32,34,37H,1,12-20,22-24,26H2,2-8H3,(H,51,53)(H,59,60)/t28-,29+,30-,31?,32?,34-,37+,49-/m1/s1
• InChIKey: NUGPUYZTHILPMT-SUASLNLUSA-N
• XLogP: 7.83
• TPSA: 182.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.53
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid (CID 162190927) is trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4(C)C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is NUGPUYZTHILPMT-SUASLNLUSA-N. The full InChI is InChI=1S/C49H64ClN5O10/c1-9-30-22-49(30,45(59)60)23-38(56)37-19-32(24-55(37)44(58)34(47(4,5)6)20-41(57)65-31-17-28-16-29(28)18-31)64-40-21-35(36-25-63-46(53-36)51-27(2)3)52-43-33(40)10-11-39(42(43)50)62-15-13-54-12-14-61-26-48(54,7)8/h9-11,21,25,27-32,34,37H,1,12-20,22-24,26H2,2-8H3,(H,51,53)(H,59,60)/t28-,29+,30-,31?,32?,34-,37+,49-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 918.53 g/mol, XLogP of 7.83, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(3,3-dimethylmorpholin-4-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 162190927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).