3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid

C29H28ClFN4O6 — CID 58984830

About 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid

3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (PubChem CID 58984830) has the molecular formula C29H28ClFN4O6 and a molecular weight of 583.02 g/mol. Its IUPAC name is 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
• PubChem CID: 58984830
• Molecular Formula: C29H28ClFN4O6
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.17
• IUPAC Name: 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
• SMILES: CO[C@H]1C[C@@H](c2cc(CCC(=O)O)on2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1
• InChI: InChI=1S/C29H28ClFN4O6/c1-34-15-20(19-5-3-4-6-25(19)34)29(39)32-23-13-22(31)16(9-21(23)30)10-27(36)35-14-18(40-2)12-26(35)24-11-17(41-33-24)7-8-28(37)38/h3-6,9,11,13,15,18,26H,7-8,10,12,14H2,1-2H3,(H,32,39)(H,37,38)/t18-,26-/m0/s1
• InChIKey: YSHWBVYMIKYOIK-QYBDOPJKSA-N
• XLogP: 4.76
• TPSA: 126.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?

The IUPAC name of 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (CID 58984830) is 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?

The canonical SMILES for 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is CO[C@H]1C[C@@H](c2cc(CCC(=O)O)on2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1.

What is the InChIKey of 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?

The InChIKey is YSHWBVYMIKYOIK-QYBDOPJKSA-N. The full InChI is InChI=1S/C29H28ClFN4O6/c1-34-15-20(19-5-3-4-6-25(19)34)29(39)32-23-13-22(31)16(9-21(23)30)10-27(36)35-14-18(40-2)12-26(35)24-11-17(41-33-24)7-8-28(37)38/h3-6,9,11,13,15,18,26H,7-8,10,12,14H2,1-2H3,(H,32,39)(H,37,38)/t18-,26-/m0/s1.

What are the key properties of 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?

3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 583.02 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 58984830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).