ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride

C35H35ClF2N4O4 — CID 139911413

About ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride

ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride (PubChem CID 139911413) has the molecular formula C35H35ClF2N4O4 and a molecular weight of 649.14 g/mol. Its IUPAC name is ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
• PubChem CID: 139911413
• Molecular Formula: C35H35ClF2N4O4
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.23
• IUPAC Name: ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\NC(=O)c1ccc(F)cc1F)c1ccc2ccc(C[C@H](C(=O)OCC)c3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)cc2c1
• InChI: InChI=1S/C35H34F2N4O4.ClH/c1-3-44-35(43)31(24-8-11-28(12-9-24)45-29-14-15-41(20-29)21(2)38)17-22-4-5-23-6-7-25(18-26(23)16-22)33(39)40-34(42)30-13-10-27(36)19-32(30)37;/h4-13,16,18-19,29,31,38H,3,14-15,17,20H2,1-2H3,(H2,39,40,42);1H/b38-21+;/t29-,31-;/m0./s1
• InChIKey: DHWAPIFVWUYFGJ-APZPHXTMSA-N
• XLogP: 6.63
• TPSA: 115.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride?

The IUPAC name of ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride (CID 139911413) is ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride.

What is the SMILES notation for ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride?

The canonical SMILES for ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride is Cl.[H]/N=C(\NC(=O)c1ccc(F)cc1F)c1ccc2ccc(C[C@H](C(=O)OCC)c3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)cc2c1.

What is the InChIKey of ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride?

The InChIKey is DHWAPIFVWUYFGJ-APZPHXTMSA-N. The full InChI is InChI=1S/C35H34F2N4O4.ClH/c1-3-44-35(43)31(24-8-11-28(12-9-24)45-29-14-15-41(20-29)21(2)38)17-22-4-5-23-6-7-25(18-26(23)16-22)33(39)40-34(42)30-13-10-27(36)19-32(30)37;/h4-13,16,18-19,29,31,38H,3,14-15,17,20H2,1-2H3,(H2,39,40,42);1H/b38-21+;/t29-,31-;/m0./s1.

What are the key properties of ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride?

ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride has a molecular weight of 649.14 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride is sourced from PubChem (CID 139911413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).