(2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

C23H29Cl2N3O6 — CID 11352802

About (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 11352802) has the molecular formula C23H29Cl2N3O6 and a molecular weight of 514.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 11352802
• Molecular Formula: C23H29Cl2N3O6
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.14
• IUPAC Name: (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCO[C@@H]1OC(=O)C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(C)C
• InChI: InChI=1S/C23H29Cl2N3O6/c1-4-33-23-15(11-17(29)34-23)26-20(30)16-9-6-10-28(16)22(32)19(12(2)3)27-21(31)18-13(24)7-5-8-14(18)25/h5,7-8,12,15-16,19,23H,4,6,9-11H2,1-3H3,(H,26,30)(H,27,31)/t15-,16+,19+,23-/m1/s1
• InChIKey: BANBVGGDPAPTKU-YJUYQMCSSA-N
• XLogP: 2.53
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 11352802) is (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is CCO[C@@H]1OC(=O)C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is BANBVGGDPAPTKU-YJUYQMCSSA-N. The full InChI is InChI=1S/C23H29Cl2N3O6/c1-4-33-23-15(11-17(29)34-23)26-20(30)16-9-6-10-28(16)22(32)19(12(2)3)27-21(31)18-13(24)7-5-8-14(18)25/h5,7-8,12,15-16,19,23H,4,6,9-11H2,1-3H3,(H,26,30)(H,27,31)/t15-,16+,19+,23-/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 514.41 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11352802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).