3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid

C40H49N7O10S2 — CID 87439268

About 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid (PubChem CID 87439268) has the molecular formula C40H49N7O10S2 and a molecular weight of 852.00 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 87439268
• Molecular Formula: C40H49N7O10S2
• Molecular Weight: 852.00 g/mol
• Exact Mass: 851.30
• IUPAC Name: 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)c1ccccc1NCCOCCOCCC(=O)O
• InChI: InChI=1S/C40H49N7O10S2/c1-5-25-21-40(25,38(51)47-59(52,53)35-9-7-6-8-29(35)41-13-15-56-17-16-55-14-12-36(48)49)46-37(50)32-19-27(22-42-32)57-34-20-31(33-23-58-39(45-33)43-24(2)3)44-30-18-26(54-4)10-11-28(30)34/h5-11,18,20,23-25,27,32,41-42H,1,12-17,19,21-22H2,2-4H3,(H,43,45)(H,46,50)(H,47,51)(H,48,49)/t25-,27-,32+,40+/m1/s1
• InChIKey: JRXQQMCZLFBPII-GBNYZUMMSA-N
• XLogP: 3.78
• TPSA: 228.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.00
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid (CID 87439268) is 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)c1ccccc1NCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid?

The InChIKey is JRXQQMCZLFBPII-GBNYZUMMSA-N. The full InChI is InChI=1S/C40H49N7O10S2/c1-5-25-21-40(25,38(51)47-59(52,53)35-9-7-6-8-29(35)41-13-15-56-17-16-55-14-12-36(48)49)46-37(50)32-19-27(22-42-32)57-34-20-31(33-23-58-39(45-33)43-24(2)3)44-30-18-26(54-4)10-11-28(30)34/h5-11,18,20,23-25,27,32,41-42H,1,12-17,19,21-22H2,2-4H3,(H,43,45)(H,46,50)(H,47,51)(H,48,49)/t25-,27-,32+,40+/m1/s1.

What are the key properties of 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid has a molecular weight of 852.00 g/mol, XLogP of 3.78, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 87439268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).