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

C27H33ClN4O5 — CID 139800749

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

methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 139800749) has the molecular formula C27H33ClN4O5 and a molecular weight of 529.04 g/mol. Its IUPAC name is methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(pyrrolidine-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-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride
• PubChem CID: 139800749
• Molecular Formula: C27H33ClN4O5
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.21
• IUPAC Name: methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(pyrrolidine-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)N3CCCC3)cc2)cc1
• InChI: InChI=1S/C27H32N4O5.ClH/c1-17-22(31(26(34)30-14-4-5-15-30)24(32)27(17,2)25(33)35-3)16-36-21-12-10-19(11-13-21)18-6-8-20(9-7-18)23(28)29;/h6-13,17,22H,4-5,14-16H2,1-3H3,(H3,28,29);1H/t17?,22-,27+;/m1./s1
• InChIKey: RTWCCAOSRFFJKA-FMIYGLBASA-N
• XLogP: 3.68
• TPSA: 126.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	3.68
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-(pyrrolidine-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-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride (CID 139800749) is methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(pyrrolidine-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-(pyrrolidine-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-(pyrrolidine-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)N3CCCC3)cc2)cc1.

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

The InChIKey is RTWCCAOSRFFJKA-FMIYGLBASA-N. The full InChI is InChI=1S/C27H32N4O5.ClH/c1-17-22(31(26(34)30-14-4-5-15-30)24(32)27(17,2)25(33)35-3)16-36-21-12-10-19(11-13-21)18-6-8-20(9-7-18)23(28)29;/h6-13,17,22H,4-5,14-16H2,1-3H3,(H3,28,29);1H/t17?,22-,27+;/m1./s1.

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

methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3,4-dimethyl-2-oxo-1-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 529.04 g/mol, XLogP of 3.68, 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-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 139800749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).