(2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H62ClFN10O8S2 — CID 170347830

About (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170347830) has the molecular formula C48H62ClFN10O8S2 and a molecular weight of 1025.67 g/mol. Its IUPAC name is (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170347830
• Molecular Formula: C48H62ClFN10O8S2
• Molecular Weight: 1025.67 g/mol
• Exact Mass: 1024.39
• IUPAC Name: (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C48H62ClFN10O8S2/c1-30-39(69-29-54-30)32-8-6-31(7-9-32)26-52-42(62)37-25-34(61)28-60(37)44(64)40(56-45(65)48(50)12-13-48)47(2,3)70-23-22-68-21-20-67-19-18-58-14-16-59(17-15-58)43(63)33-10-11-36(38(24-33)66-5)55-46-53-27-35(49)41(51-4)57-46/h6-11,24,27,29,34,37,40,61H,12-23,25-26,28H2,1-5H3,(H,52,62)(H,56,65)(H2,51,53,55,57)/t34-,37-,40-/m1/s1
• InChIKey: LBKIODBZMHAVSB-RPHFYXICSA-N
• XLogP: 4.92
• TPSA: 212.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170347830) is (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)cc2OC)ncc1Cl.

What is the InChIKey of (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LBKIODBZMHAVSB-RPHFYXICSA-N. The full InChI is InChI=1S/C48H62ClFN10O8S2/c1-30-39(69-29-54-30)32-8-6-31(7-9-32)26-52-42(62)37-25-34(61)28-60(37)44(64)40(56-45(65)48(50)12-13-48)47(2,3)70-23-22-68-21-20-67-19-18-58-14-16-59(17-15-58)43(63)33-10-11-36(38(24-33)66-5)55-46-53-27-35(49)41(51-4)57-46/h6-11,24,27,29,34,37,40,61H,12-23,25-26,28H2,1-5H3,(H,52,62)(H,56,65)(H2,51,53,55,57)/t34-,37-,40-/m1/s1.

What are the key properties of (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1025.67 g/mol, XLogP of 4.92, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2R)-3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170347830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).