trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C46H62ClN7O10 — CID 89418952

About trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 89418952) has the molecular formula C46H62ClN7O10 and a molecular weight of 908.49 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 89418952
• Molecular Formula: C46H62ClN7O10
• Molecular Weight: 908.49 g/mol
• Exact Mass: 907.42
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC(C)[C@H](C)C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H62ClN7O10/c1-9-28-22-46(28,42(57)58)52-40(55)34-20-30(23-54(34)41(56)39(45(6,7)8)51-44(59)64-29-18-26(4)27(5)19-29)63-36-21-32(33-24-62-43(50-33)48-25(2)3)49-38-31(36)10-11-35(37(38)47)61-17-14-53-12-15-60-16-13-53/h9-11,21,24-30,34,39H,1,12-20,22-23H2,2-8H3,(H,48,50)(H,51,59)(H,52,55)(H,57,58)/t26-,27?,28-,29?,30-,34+,39-,46-/m1/s1
• InChIKey: HMSKKDTVZCEIOA-ILBRQLMTSA-N
• XLogP: 6.14
• TPSA: 206.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.49
LogP ≤ 5	6.14
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,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 89418952) is trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC(C)[C@H](C)C1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is HMSKKDTVZCEIOA-ILBRQLMTSA-N. The full InChI is InChI=1S/C46H62ClN7O10/c1-9-28-22-46(28,42(57)58)52-40(55)34-20-30(23-54(34)41(56)39(45(6,7)8)51-44(59)64-29-18-26(4)27(5)19-29)63-36-21-32(33-24-62-43(50-33)48-25(2)3)49-38-31(36)10-11-35(37(38)47)61-17-14-53-12-15-60-16-13-53/h9-11,21,24-30,34,39H,1,12-20,22-23H2,2-8H3,(H,48,50)(H,51,59)(H,52,55)(H,57,58)/t26-,27?,28-,29?,30-,34+,39-,46-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 908.49 g/mol, XLogP of 6.14, 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,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89418952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).