1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C56H61FN8O9S — CID 172509878

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509878) has the molecular formula C56H61FN8O9S and a molecular weight of 1041.22 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509878
• Molecular Formula: C56H61FN8O9S
• Molecular Weight: 1041.22 g/mol
• Exact Mass: 1040.43
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(OCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C56H61FN8O9S/c1-33-49(75-32-60-33)35-8-6-34(7-9-35)29-59-51(68)45-26-39(66)30-65(45)52(69)50(55(2,3)4)63-48(67)31-73-40-19-24-64(25-20-40)44-28-43-42(27-47(44)72-5)46(18-23-58-43)74-41-16-14-38(15-17-41)62-54(71)56(21-22-56)53(70)61-37-12-10-36(57)11-13-37/h6-18,23,27-28,32,39-40,45,50,66H,19-22,24-26,29-31H2,1-5H3,(H,59,68)(H,61,70)(H,62,71)(H,63,67)/t39-,45+,50-/m1/s1
• InChIKey: JTTXICDGXGAEBZ-GDNJTPAESA-N
• XLogP: 7.76
• TPSA: 213.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.22
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509878) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(OCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is JTTXICDGXGAEBZ-GDNJTPAESA-N. The full InChI is InChI=1S/C56H61FN8O9S/c1-33-49(75-32-60-33)35-8-6-34(7-9-35)29-59-51(68)45-26-39(66)30-65(45)52(69)50(55(2,3)4)63-48(67)31-73-40-19-24-64(25-20-40)44-28-43-42(27-47(44)72-5)46(18-23-58-43)74-41-16-14-38(15-17-41)62-54(71)56(21-22-56)53(70)61-37-12-10-36(57)11-13-37/h6-18,23,27-28,32,39-40,45,50,66H,19-22,24-26,29-31H2,1-5H3,(H,59,68)(H,61,70)(H,62,71)(H,63,67)/t39-,45+,50-/m1/s1.

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 1041.22 g/mol, XLogP of 7.76, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).