ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate

C26H26BrCl2N3O5 — CID 87582387

About ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate

ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate (PubChem CID 87582387) has the molecular formula C26H26BrCl2N3O5 and a molecular weight of 611.32 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 87582387
• Molecular Formula: C26H26BrCl2N3O5
• Molecular Weight: 611.32 g/mol
• Exact Mass: 609.04
• IUPAC Name: ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)c[n+]([O-])cc2Cl)cc1)NC1=C(Br)C(=O)C12CCCCC2
• InChI: InChI=1S/C26H26BrCl2N3O5/c1-2-37-25(35)19(31-22-21(27)23(33)26(22)10-4-3-5-11-26)12-15-6-8-16(9-7-15)30-24(34)20-17(28)13-32(36)14-18(20)29/h6-9,13-14,19,31H,2-5,10-12H2,1H3,(H,30,34)/t19-/m0/s1
• InChIKey: COXIYMWGDUJYDG-IBGZPJMESA-N
• XLogP: 5.08
• TPSA: 111.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.32
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate (CID 87582387) is ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)c[n+]([O-])cc2Cl)cc1)NC1=C(Br)C(=O)C12CCCCC2.

What is the InChIKey of ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate?

The InChIKey is COXIYMWGDUJYDG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26BrCl2N3O5/c1-2-37-25(35)19(31-22-21(27)23(33)26(22)10-4-3-5-11-26)12-15-6-8-16(9-7-15)30-24(34)20-17(28)13-32(36)14-18(20)29/h6-9,13-14,19,31H,2-5,10-12H2,1H3,(H,30,34)/t19-/m0/s1.

What are the key properties of ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate?

ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 611.32 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 87582387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).