(2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

C25H32ClN3O6 — CID 70805281

About (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70805281) has the molecular formula C25H32ClN3O6 and a molecular weight of 506.00 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 70805281
• Molecular Formula: C25H32ClN3O6
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.20
• IUPAC Name: (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1cccc(OC2CC2)c1Cl)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)C1
• InChI: InChI=1S/C25H32ClN3O6/c1-25(2,3)21(28-22(31)16-6-4-8-18(20(16)26)35-15-9-10-15)24(33)29-11-5-7-17(29)23(32)27-14-12-19(30)34-13-14/h4,6,8,14-15,17,21H,5,7,9-13H2,1-3H3,(H,27,32)(H,28,31)/t14-,17-,21+/m0/s1
• InChIKey: FSESYIYGXKEPCO-XXHMAFKTSA-N
• XLogP: 2.45
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 70805281) is (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cccc(OC2CC2)c1Cl)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)C1.

What is the InChIKey of (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is FSESYIYGXKEPCO-XXHMAFKTSA-N. The full InChI is InChI=1S/C25H32ClN3O6/c1-25(2,3)21(28-22(31)16-6-4-8-18(20(16)26)35-15-9-10-15)24(33)29-11-5-7-17(29)23(32)27-14-12-19(30)34-13-14/h4,6,8,14-15,17,21H,5,7,9-13H2,1-3H3,(H,27,32)(H,28,31)/t14-,17-,21+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 506.00 g/mol, XLogP of 2.45, 7 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-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70805281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).