(2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H51N7O7S — CID 135147167

About (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135147167) has the molecular formula C49H51N7O7S and a molecular weight of 882.06 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 135147167
• Molecular Formula: C49H51N7O7S
• Molecular Weight: 882.06 g/mol
• Exact Mass: 881.36
• IUPAC Name: (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(-n3cc(-c4ccc5c(c4)CCC5=O)c(-c4ccncc4)n3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H51N7O7S/c1-30-45(64-29-52-30)33-7-5-31(6-8-33)25-51-47(60)41-24-37(57)26-55(41)48(61)46(49(2,3)4)53-43(59)28-62-21-22-63-38-13-11-36(12-14-38)56-27-40(44(54-56)32-17-19-50-20-18-32)35-9-15-39-34(23-35)10-16-42(39)58/h5-9,11-15,17-20,23,27,29,37,41,46,57H,10,16,21-22,24-26,28H2,1-4H3,(H,51,60)(H,53,59)/t37-,41-,46-/m1/s1
• InChIKey: SRGDAQPTGJKAMK-AOCFRQHXSA-N
• XLogP: 6.37
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.06
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135147167) is (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(-n3cc(-c4ccc5c(c4)CCC5=O)c(-c4ccncc4)n3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is SRGDAQPTGJKAMK-AOCFRQHXSA-N. The full InChI is InChI=1S/C49H51N7O7S/c1-30-45(64-29-52-30)33-7-5-31(6-8-33)25-51-47(60)41-24-37(57)26-55(41)48(61)46(49(2,3)4)53-43(59)28-62-21-22-63-38-13-11-36(12-14-38)56-27-40(44(54-56)32-17-19-50-20-18-32)35-9-15-39-34(23-35)10-16-42(39)58/h5-9,11-15,17-20,23,27,29,37,41,46,57H,10,16,21-22,24-26,28H2,1-4H3,(H,51,60)(H,53,59)/t37-,41-,46-/m1/s1.

What are the key properties of (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 882.06 g/mol, XLogP of 6.37, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135147167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).