1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C63H76FN9O8S — CID 172510024

About 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172510024) has the molecular formula C63H76FN9O8S and a molecular weight of 1138.42 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510024
• Molecular Formula: C63H76FN9O8S
• Molecular Weight: 1138.42 g/mol
• Exact Mass: 1137.55
• IUPAC Name: 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCN(C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C1CCN(c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3cc2OC)CC1)C(C)(C)C)[C@@H](C)C(=O)NCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C63H76FN9O8S/c1-8-73(41(3)57(75)67-38-42-15-17-43(18-16-42)55-40(2)68-39-82-55)59(77)56(62(4,5)6)71-54(74)14-12-10-9-11-13-32-66-58(76)44-28-34-72(35-29-44)51-37-50-49(36-53(51)80-7)52(27-33-65-50)81-48-25-23-47(24-26-48)70-61(79)63(30-31-63)60(78)69-46-21-19-45(64)20-22-46/h15-27,33,36-37,39,41,44,56H,8-14,28-32,34-35,38H2,1-7H3,(H,66,76)(H,67,75)(H,69,78)(H,70,79)(H,71,74)/t41-,56+/m0/s1
• InChIKey: GLSMBFZHQMSTII-RZCCGNCISA-N
• XLogP: 10.72
• TPSA: 213.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.42
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510024) is 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCN(C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C1CCN(c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3cc2OC)CC1)C(C)(C)C)[C@@H](C)C(=O)NCc1ccc(-c2scnc2C)cc1.

What is the InChIKey of 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is GLSMBFZHQMSTII-RZCCGNCISA-N. The full InChI is InChI=1S/C63H76FN9O8S/c1-8-73(41(3)57(75)67-38-42-15-17-43(18-16-42)55-40(2)68-39-82-55)59(77)56(62(4,5)6)71-54(74)14-12-10-9-11-13-32-66-58(76)44-28-34-72(35-29-44)51-37-50-49(36-53(51)80-7)52(27-33-65-50)81-48-25-23-47(24-26-48)70-61(79)63(30-31-63)60(78)69-46-21-19-45(64)20-22-46/h15-27,33,36-37,39,41,44,56H,8-14,28-32,34-35,38H2,1-7H3,(H,66,76)(H,67,75)(H,69,78)(H,70,79)(H,71,74)/t41-,56+/m0/s1.

What are the key properties of 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 1138.42 g/mol, XLogP of 10.72, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[[8-[[(2S)-1-[ethyl-[(2S)-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).