1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C61H79Cl2N9O8S — CID 175470313

About 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175470313) has the molecular formula C61H79Cl2N9O8S and a molecular weight of 1169.33 g/mol. Its IUPAC name is 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175470313
• Molecular Formula: C61H79Cl2N9O8S
• Molecular Weight: 1169.33 g/mol
• Exact Mass: 1167.51
• IUPAC Name: 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCCCCCCCCCCC(=O)N[C@H](C(=O)N5CC(O)CC5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C61H79Cl2N9O8S/c1-40-57(81-39-67-40)42-22-20-41(21-23-42)36-66-59(76)50-30-44(73)38-72(50)60(77)58(61(2,3)4)69-54(74)18-15-13-11-9-7-8-10-12-14-16-19-55(75)71-27-25-70(26-28-71)24-17-29-80-53-33-48-45(31-52(53)79-6)56(43(35-64)37-65-48)68-49-34-51(78-5)47(63)32-46(49)62/h20-23,31-34,37,39,44,50,58,73H,7-19,24-30,36,38H2,1-6H3,(H,65,68)(H,66,76)(H,69,74)/t44?,50?,58-/m1/s1
• InChIKey: JANSFNGUYCZRKZ-SAZCJMBYSA-N
• XLogP: 11.01
• TPSA: 211.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.33
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175470313) is 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCCCCCCCCCCC(=O)N[C@H](C(=O)N5CC(O)CC5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)c(OC)cc23)c(Cl)cc1Cl.

What is the InChIKey of 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JANSFNGUYCZRKZ-SAZCJMBYSA-N. The full InChI is InChI=1S/C61H79Cl2N9O8S/c1-40-57(81-39-67-40)42-22-20-41(21-23-42)36-66-59(76)50-30-44(73)38-72(50)60(77)58(61(2,3)4)69-54(74)18-15-13-11-9-7-8-10-12-14-16-19-55(75)71-27-25-70(26-28-71)24-17-29-80-53-33-48-45(31-52(53)79-6)56(43(35-64)37-65-48)68-49-34-51(78-5)47(63)32-46(49)62/h20-23,31-34,37,39,44,50,58,73H,7-19,24-30,36,38H2,1-6H3,(H,65,68)(H,66,76)(H,69,74)/t44?,50?,58-/m1/s1.

What are the key properties of 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1169.33 g/mol, XLogP of 11.01, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175470313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).