3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C35H35ClFN3O5S — CID 89377740

About 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 89377740) has the molecular formula C35H35ClFN3O5S and a molecular weight of 664.20 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 89377740
• Molecular Formula: C35H35ClFN3O5S
• Molecular Weight: 664.20 g/mol
• Exact Mass: 663.20
• IUPAC Name: 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: Cn1cc(C(=O)C/C=C/c2cc(F)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C35H35ClFN3O5S/c1-39-20-27(26-9-2-3-10-30(26)39)32(41)11-4-6-21-15-29(37)22(14-28(21)36)16-33(42)40-19-24(45-23-7-5-8-23)17-31(40)35-38-18-25(46-35)12-13-34(43)44/h2-4,6,9-10,14-15,18,20,23-24,31H,5,7-8,11-13,16-17,19H2,1H3,(H,43,44)/b6-4+/t24-,31-/m0/s1
• InChIKey: QQMMNXSTDBLTQP-CFKPQELLSA-N
• XLogP: 7.18
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.20
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 89377740) is 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is Cn1cc(C(=O)C/C=C/c2cc(F)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.

What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is QQMMNXSTDBLTQP-CFKPQELLSA-N. The full InChI is InChI=1S/C35H35ClFN3O5S/c1-39-20-27(26-9-2-3-10-30(26)39)32(41)11-4-6-21-15-29(37)22(14-28(21)36)16-33(42)40-19-24(45-23-7-5-8-23)17-31(40)35-38-18-25(46-35)12-13-34(43)44/h2-4,6,9-10,14-15,18,20,23-24,31H,5,7-8,11-13,16-17,19H2,1H3,(H,43,44)/b6-4+/t24-,31-/m0/s1.

What are the key properties of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 664.20 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 89377740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).