1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

C21H25Cl2N3O7 — CID 59043913

About 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59043913) has the molecular formula C21H25Cl2N3O7 and a molecular weight of 502.35 g/mol. Its IUPAC name is 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59043913
• Molecular Formula: C21H25Cl2N3O7
• Molecular Weight: 502.35 g/mol
• Exact Mass: 501.11
• IUPAC Name: 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCOC1OC(=O)C[C@@H]1NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)c1cc(Cl)c(O)c(Cl)c1
• InChI: InChI=1S/C21H25Cl2N3O7/c1-3-32-21-14(9-16(27)33-21)25-19(30)15-5-4-6-26(15)20(31)10(2)24-18(29)11-7-12(22)17(28)13(23)8-11/h7-8,10,14-15,21,28H,3-6,9H2,1-2H3,(H,24,29)(H,25,30)/t10-,14-,15?,21?/m0/s1
• InChIKey: IPYQRIBFTWIZTL-UVCNFFIBSA-N
• XLogP: 1.60
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.35
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 59043913) is 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is CCOC1OC(=O)C[C@@H]1NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)c1cc(Cl)c(O)c(Cl)c1.

What is the InChIKey of 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is IPYQRIBFTWIZTL-UVCNFFIBSA-N. The full InChI is InChI=1S/C21H25Cl2N3O7/c1-3-32-21-14(9-16(27)33-21)25-19(30)15-5-4-6-26(15)20(31)10(2)24-18(29)11-7-12(22)17(28)13(23)8-11/h7-8,10,14-15,21,28H,3-6,9H2,1-2H3,(H,24,29)(H,25,30)/t10-,14-,15?,21?/m0/s1.

What are the key properties of 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 502.35 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59043913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).