(4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C26H34FN3O7 — CID 89432362

About (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89432362) has the molecular formula C26H34FN3O7 and a molecular weight of 519.57 g/mol. Its IUPAC name is (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 89432362
• Molecular Formula: C26H34FN3O7
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.24
• IUPAC Name: (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CCO[C@@H]1OC(=O)CC1NC(=O)C1[C@H]2CCC(C2)N1C(=O)[C@@H](NC(=O)c1cccc(OC)c1F)C(C)C
• InChI: InChI=1S/C26H34FN3O7/c1-5-36-26-17(12-19(31)37-26)28-24(33)22-14-9-10-15(11-14)30(22)25(34)21(13(2)3)29-23(32)16-7-6-8-18(35-4)20(16)27/h6-8,13-15,17,21-22,26H,5,9-12H2,1-4H3,(H,28,33)(H,29,32)/t14-,15?,17?,21-,22?,26+/m0/s1
• InChIKey: VFKDYAVKQCKILA-HLHUQZPISA-N
• XLogP: 1.76
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89432362) is (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCO[C@@H]1OC(=O)CC1NC(=O)C1[C@H]2CCC(C2)N1C(=O)[C@@H](NC(=O)c1cccc(OC)c1F)C(C)C.

What is the InChIKey of (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is VFKDYAVKQCKILA-HLHUQZPISA-N. The full InChI is InChI=1S/C26H34FN3O7/c1-5-36-26-17(12-19(31)37-26)28-24(33)22-14-9-10-15(11-14)30(22)25(34)21(13(2)3)29-23(32)16-7-6-8-18(35-4)20(16)27/h6-8,13-15,17,21-22,26H,5,9-12H2,1-4H3,(H,28,33)(H,29,32)/t14-,15?,17?,21-,22?,26+/m0/s1.

What are the key properties of (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89432362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).