methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride

C28H35ClN4O5 — CID 139800711

About methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride

methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 139800711) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride
• PubChem CID: 139800711
• Molecular Formula: C28H35ClN4O5
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.23
• IUPAC Name: methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C(C)[C@](C)(C(=O)OC)C(=O)N3C(=O)N3CCCCC3)cc2)cc1
• InChI: InChI=1S/C28H34N4O5.ClH/c1-18-23(17-37-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24(29)30)32(25(33)28(18,2)26(34)36-3)27(35)31-15-5-4-6-16-31;/h7-14,18,23H,4-6,15-17H2,1-3H3,(H3,29,30);1H/t18?,23-,28+;/m1./s1
• InChIKey: OWIHQSUHIISEMA-LQGGROOWSA-N
• XLogP: 4.07
• TPSA: 126.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride?

The IUPAC name of methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride (CID 139800711) is methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride.

What is the SMILES notation for methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride?

The canonical SMILES for methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C(C)[C@](C)(C(=O)OC)C(=O)N3C(=O)N3CCCCC3)cc2)cc1.

What is the InChIKey of methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride?

The InChIKey is OWIHQSUHIISEMA-LQGGROOWSA-N. The full InChI is InChI=1S/C28H34N4O5.ClH/c1-18-23(17-37-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24(29)30)32(25(33)28(18,2)26(34)36-3)27(35)31-15-5-4-6-16-31;/h7-14,18,23H,4-6,15-17H2,1-3H3,(H3,29,30);1H/t18?,23-,28+;/m1./s1.

What are the key properties of methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride?

methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 543.06 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 139800711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).