methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

C34H37FIN5O5S — CID 89327245

About methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 89327245) has the molecular formula C34H37FIN5O5S and a molecular weight of 773.67 g/mol. Its IUPAC name is methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
• PubChem CID: 89327245
• Molecular Formula: C34H37FIN5O5S
• Molecular Weight: 773.67 g/mol
• Exact Mass: 773.15
• IUPAC Name: methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
• SMILES: COC(=O)CCc1cnc([C@@H]2C[C@H](N3CC(OC)C3)CN2C(=O)Cc2cc(CI)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1
• InChI: InChI=1S/C34H37FIN5O5S/c1-39-19-26(25-6-4-5-7-29(25)39)33(44)38-28-13-27(35)20(10-21(28)14-36)11-31(42)41-16-22(40-17-23(18-40)45-2)12-30(41)34-37-15-24(47-34)8-9-32(43)46-3/h4-7,10,13,15,19,22-23,30H,8-9,11-12,14,16-18H2,1-3H3,(H,38,44)/t22-,30-/m0/s1
• InChIKey: YLBUQRICYKHHRH-CHJDUVSTSA-N
• XLogP: 5.28
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?

The IUPAC name of methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 89327245) is methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

What is the SMILES notation for methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?

The canonical SMILES for methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc([C@@H]2C[C@H](N3CC(OC)C3)CN2C(=O)Cc2cc(CI)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1.

What is the InChIKey of methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?

The InChIKey is YLBUQRICYKHHRH-CHJDUVSTSA-N. The full InChI is InChI=1S/C34H37FIN5O5S/c1-39-19-26(25-6-4-5-7-29(25)39)33(44)38-28-13-27(35)20(10-21(28)14-36)11-31(42)41-16-22(40-17-23(18-40)45-2)12-30(41)34-37-15-24(47-34)8-9-32(43)46-3/h4-7,10,13,15,19,22-23,30H,8-9,11-12,14,16-18H2,1-3H3,(H,38,44)/t22-,30-/m0/s1.

What are the key properties of methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?

methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 773.67 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 89327245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).