4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid

C47H62N8O10S2 — CID 59493873

About 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid

4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid (PubChem CID 59493873) has the molecular formula C47H62N8O10S2 and a molecular weight of 963.19 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid
• PubChem CID: 59493873
• Molecular Formula: C47H62N8O10S2
• Molecular Weight: 963.19 g/mol
• Exact Mass: 962.40
• IUPAC Name: 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic 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)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCN(C)CCCC(=O)O
• InChI: InChI=1S/C47H62N8O10S2/c1-9-30-26-47(30,43(59)53-67(61,62)40-16-11-10-15-34(40)48-20-12-13-21-54(7)22-14-17-41(56)57)52-42(58)38-24-32(27-55(38)45(60)65-46(4,5)6)64-39-25-36(37-28-66-44(51-37)49-29(2)3)50-35-23-31(63-8)18-19-33(35)39/h9-11,15-16,18-19,23,25,28-30,32,38,48H,1,12-14,17,20-22,24,26-27H2,2-8H3,(H,49,51)(H,52,58)(H,53,59)(H,56,57)/t30-,32-,38+,47-/m1/s1
• InChIKey: PJMYJBXZKCGZPY-YADHPNJJSA-N
• XLogP: 6.50
• TPSA: 230.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.19
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
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 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid?

The IUPAC name of 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid (CID 59493873) is 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid.

What is the SMILES notation for 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid?

The canonical SMILES for 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic 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)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCN(C)CCCC(=O)O.

What is the InChIKey of 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid?

The InChIKey is PJMYJBXZKCGZPY-YADHPNJJSA-N. The full InChI is InChI=1S/C47H62N8O10S2/c1-9-30-26-47(30,43(59)53-67(61,62)40-16-11-10-15-34(40)48-20-12-13-21-54(7)22-14-17-41(56)57)52-42(58)38-24-32(27-55(38)45(60)65-46(4,5)6)64-39-25-36(37-28-66-44(51-37)49-29(2)3)50-35-23-31(63-8)18-19-33(35)39/h9-11,15-16,18-19,23,25,28-30,32,38,48H,1,12-14,17,20-22,24,26-27H2,2-8H3,(H,49,51)(H,52,58)(H,53,59)(H,56,57)/t30-,32-,38+,47-/m1/s1.

What are the key properties of 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid?

4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid has a molecular weight of 963.19 g/mol, XLogP of 6.50, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid is sourced from PubChem (CID 59493873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).