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

C30H30ClFN4O5S — CID 11642969

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

3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11642969) has the molecular formula C30H30ClFN4O5S and a molecular weight of 613.11 g/mol. Its IUPAC name is 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 11642969
• Molecular Formula: C30H30ClFN4O5S
• Molecular Weight: 613.11 g/mol
• Exact Mass: 612.16
• IUPAC Name: 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)s1
• InChI: InChI=1S/C30H30ClFN4O5S/c1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-21(31)23(14-22(17)32)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24/h4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,40)(H,38,39)/t25-,28-/m0/s1
• InChIKey: YLUWELIPVWVLSC-LSYYVWMOSA-N
• XLogP: 5.62
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.11
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11642969) is 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)s1.

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

The InChIKey is YLUWELIPVWVLSC-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H30ClFN4O5S/c1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-21(31)23(14-22(17)32)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24/h4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,40)(H,38,39)/t25-,28-/m0/s1.

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

3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 613.11 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11642969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).