3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C32H32Cl2N4O5S2 — CID 58984989

About 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 58984989) has the molecular formula C32H32Cl2N4O5S2 and a molecular weight of 687.67 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 58984989
• Molecular Formula: C32H32Cl2N4O5S2
• Molecular Weight: 687.67 g/mol
• Exact Mass: 686.12
• IUPAC Name: 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: CCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3Cl)C2)C1
• InChI: InChI=1S/C32H32Cl2N4O5S2/c1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-25(34)26(12-24(18)33)36-31(42)23-17-44-28-6-4-3-5-22(23)28/h3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41)/t19-,27-/m0/s1
• InChIKey: WNRRPNQIRZYTIK-PPHZAIPVSA-N
• XLogP: 6.54
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 58984989) is 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3Cl)C2)C1.

What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is WNRRPNQIRZYTIK-PPHZAIPVSA-N. The full InChI is InChI=1S/C32H32Cl2N4O5S2/c1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-25(34)26(12-24(18)33)36-31(42)23-17-44-28-6-4-3-5-22(23)28/h3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41)/t19-,27-/m0/s1.

What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?

3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 687.67 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 58984989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).