tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate

C36H40Cl2N4O6 — CID 163269236

About tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate

tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 163269236) has the molecular formula C36H40Cl2N4O6 and a molecular weight of 695.64 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate
• PubChem CID: 163269236
• Molecular Formula: C36H40Cl2N4O6
• Molecular Weight: 695.64 g/mol
• Exact Mass: 694.23
• IUPAC Name: tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate
• SMILES: COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)OC(C)(C)C)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C36H40Cl2N4O6/c1-22(2)47-29-19-27(46-6)15-16-28(29)34-39-32(23-7-11-25(37)12-8-23)33(24-9-13-26(38)14-10-24)42(34)35(45)41-18-17-40(30(43)20-41)21-31(44)48-36(3,4)5/h7-16,19,22,32-33H,17-18,20-21H2,1-6H3/t32-,33+/m1/s1
• InChIKey: OATWYABPDSEKSN-SAIUNTKASA-N
• XLogP: 6.94
• TPSA: 100.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.64
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate (CID 163269236) is tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)OC(C)(C)C)C(=O)C2)c(OC(C)C)c1.

What is the InChIKey of tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate?

The InChIKey is OATWYABPDSEKSN-SAIUNTKASA-N. The full InChI is InChI=1S/C36H40Cl2N4O6/c1-22(2)47-29-19-27(46-6)15-16-28(29)34-39-32(23-7-11-25(37)12-8-23)33(24-9-13-26(38)14-10-24)42(34)35(45)41-18-17-40(30(43)20-41)21-31(44)48-36(3,4)5/h7-16,19,22,32-33H,17-18,20-21H2,1-6H3/t32-,33+/m1/s1.

What are the key properties of tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate?

tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 695.64 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 163269236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).