(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C45H57N7O7S — CID 3005895

About (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 3005895) has the molecular formula C45H57N7O7S and a molecular weight of 840.06 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 3005895
• Molecular Formula: C45H57N7O7S
• Molecular Weight: 840.06 g/mol
• Exact Mass: 839.40
• IUPAC Name: (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NCC)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(C(=O)N[C@H](C)C(C)(C)C)cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C45H57N7O7S/c1-11-27-22-45(27,41(56)57)51-39(54)35-20-30(59-36-21-33(34-24-60-42(50-34)46-12-2)49-32-19-29(58-10)17-18-31(32)36)23-52(35)40(55)37(44(7,8)9)48-28-15-13-26(14-16-28)38(53)47-25(3)43(4,5)6/h11,13-19,21,24-25,27,30,35,37,48H,1,12,20,22-23H2,2-10H3,(H,46,50)(H,47,53)(H,51,54)(H,56,57)/t25-,27+,30-,35+,37-,45?/m1/s1
• InChIKey: RORJIVSLURASNJ-BSNNPIASSA-N
• XLogP: 6.98
• TPSA: 184.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.06
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 3005895) is (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NCC)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(C(=O)N[C@H](C)C(C)(C)C)cc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is RORJIVSLURASNJ-BSNNPIASSA-N. The full InChI is InChI=1S/C45H57N7O7S/c1-11-27-22-45(27,41(56)57)51-39(54)35-20-30(59-36-21-33(34-24-60-42(50-34)46-12-2)49-32-19-29(58-10)17-18-31(32)36)23-52(35)40(55)37(44(7,8)9)48-28-15-13-26(14-16-28)38(53)47-25(3)43(4,5)6/h11,13-19,21,24-25,27,30,35,37,48H,1,12,20,22-23H2,2-10H3,(H,46,50)(H,47,53)(H,51,54)(H,56,57)/t25-,27+,30-,35+,37-,45?/m1/s1.

What are the key properties of (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 840.06 g/mol, XLogP of 6.98, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 3005895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).