ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate

C28H33ClN4O5 — CID 66938704

About ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate

ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate (PubChem CID 66938704) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate
• PubChem CID: 66938704
• Molecular Formula: C28H33ClN4O5
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate
• SMILES: CCOC(=O)C(C)C(=O)Nc1ccc(-c2nc(C[C@H](NC(=O)OC(C)(C)C)c3ccccc3)[nH]c2Cl)cc1
• InChI: InChI=1S/C28H33ClN4O5/c1-6-37-26(35)17(2)25(34)30-20-14-12-19(13-15-20)23-24(29)33-22(32-23)16-21(18-10-8-7-9-11-18)31-27(36)38-28(3,4)5/h7-15,17,21H,6,16H2,1-5H3,(H,30,34)(H,31,36)(H,32,33)/t17?,21-/m0/s1
• InChIKey: IQVBSVPZLSEFQR-LFABVHOISA-N
• XLogP: 5.68
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate?

The IUPAC name of ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate (CID 66938704) is ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate?

The canonical SMILES for ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate is CCOC(=O)C(C)C(=O)Nc1ccc(-c2nc(C[C@H](NC(=O)OC(C)(C)C)c3ccccc3)[nH]c2Cl)cc1.

What is the InChIKey of ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate?

The InChIKey is IQVBSVPZLSEFQR-LFABVHOISA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-6-37-26(35)17(2)25(34)30-20-14-12-19(13-15-20)23-24(29)33-22(32-23)16-21(18-10-8-7-9-11-18)31-27(36)38-28(3,4)5/h7-15,17,21H,6,16H2,1-5H3,(H,30,34)(H,31,36)(H,32,33)/t17?,21-/m0/s1.

What are the key properties of ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate?

ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate has a molecular weight of 541.05 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 66938704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).