methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H30ClN5O3 — CID 67494893

About methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67494893) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67494893
• Molecular Formula: C26H30ClN5O3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.20
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(N)cc3Cl)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C26H30ClN5O3/c1-15(2)23(31-26(34)35-3)25(33)32-12-4-5-22(32)24-29-14-21(30-24)17-8-6-16(7-9-17)19-11-10-18(28)13-20(19)27/h6-11,13-15,22-23H,4-5,12,28H2,1-3H3,(H,29,30)(H,31,34)/t22?,23-/m0/s1
• InChIKey: LBIZLACAWGRIAK-WCSIJFPASA-N
• XLogP: 5.02
• TPSA: 113.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67494893) is methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(N)cc3Cl)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LBIZLACAWGRIAK-WCSIJFPASA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-15(2)23(31-26(34)35-3)25(33)32-12-4-5-22(32)24-29-14-21(30-24)17-8-6-16(7-9-17)19-11-10-18(28)13-20(19)27/h6-11,13-15,22-23H,4-5,12,28H2,1-3H3,(H,29,30)(H,31,34)/t22?,23-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 496.01 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[4-(4-amino-2-chlorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67494893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).