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

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

(2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59043738) has the molecular formula C21H26Cl2N4O6 and a molecular weight of 501.37 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID	59043738
Molecular Formula	C21H26Cl2N4O6
Molecular Weight	501.37 g/mol
Exact Mass	500.12
IUPAC Name	(2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILES	CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1cc(Cl)c(N)c(Cl)c1
InChI	InChI=1S/C21H26Cl2N4O6/c1-3-32-21-14(9-16(28)33-21)26-19(30)15-5-4-6-27(15)20(31)10(2)25-18(29)11-7-12(22)17(24)13(23)8-11/h7-8,10,14-15,21H,3-6,9,24H2,1-2H3,(H,25,29)(H,26,30)/t10-,14-,15-,21?/m0/s1
InChIKey	OQWIUYYXFSOCDF-WNPBZISYSA-N
XLogP	1.48
TPSA	140.06 Å²
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	501.37
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 59043738) is (2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1cc(Cl)c(N)c(Cl)c1.

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

The InChIKey is OQWIUYYXFSOCDF-WNPBZISYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O6/c1-3-32-21-14(9-16(28)33-21)26-19(30)15-5-4-6-27(15)20(31)10(2)25-18(29)11-7-12(22)17(24)13(23)8-11/h7-8,10,14-15,21H,3-6,9,24H2,1-2H3,(H,25,29)(H,26,30)/t10-,14-,15-,21?/m0/s1.

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

(2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 501.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59043738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).