trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C47H62ClN7O10 — CID 89016332

About trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 89016332) has the molecular formula C47H62ClN7O10 and a molecular weight of 920.50 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 89016332
• Molecular Formula: C47H62ClN7O10
• Molecular Weight: 920.50 g/mol
• Exact Mass: 919.42
• IUPAC Name: trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4(C)C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C47H62ClN7O10/c1-9-28-21-47(28,42(58)59)53-40(56)34-19-30(22-55(34)41(57)39(45(4,5)6)52-44(60)65-29-17-26-16-27(26)18-29)64-36-20-32(33-23-63-43(51-33)49-25(2)3)50-38-31(36)10-11-35(37(38)48)62-15-13-54-12-14-61-24-46(54,7)8/h9-11,20,23,25-30,34,39H,1,12-19,21-22,24H2,2-8H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59)/t26-,27+,28-,29?,30?,34+,39-,47-/m1/s1
• InChIKey: YSGXKXCHTUPVEL-HTISYOCSSA-N
• XLogP: 6.29
• TPSA: 206.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.50
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
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-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 89016332) is trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4(C)C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is YSGXKXCHTUPVEL-HTISYOCSSA-N. The full InChI is InChI=1S/C47H62ClN7O10/c1-9-28-21-47(28,42(58)59)53-40(56)34-19-30(22-55(34)41(57)39(45(4,5)6)52-44(60)65-29-17-26-16-27(26)18-29)64-36-20-32(33-23-63-43(51-33)49-25(2)3)50-38-31(36)10-11-35(37(38)48)62-15-13-54-12-14-61-24-46(54,7)8/h9-11,20,23,25-30,34,39H,1,12-19,21-22,24H2,2-8H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59)/t26-,27+,28-,29?,30?,34+,39-,47-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 920.50 g/mol, XLogP of 6.29, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89016332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).