ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate

C31H33Cl2N3O5 — CID 57393314

About ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate

ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate (PubChem CID 57393314) has the molecular formula C31H33Cl2N3O5 and a molecular weight of 598.53 g/mol. Its IUPAC name is ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate
• PubChem CID: 57393314
• Molecular Formula: C31H33Cl2N3O5
• Molecular Weight: 598.53 g/mol
• Exact Mass: 597.18
• IUPAC Name: ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)NC(=O)N1C(c2ccc(OC)cc2OC(C)C)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H33Cl2N3O5/c1-6-40-30(37)19(4)34-31(38)36-28(21-9-13-23(33)14-10-21)27(20-7-11-22(32)12-8-20)35-29(36)25-16-15-24(39-5)17-26(25)41-18(2)3/h7-19,27-28H,6H2,1-5H3,(H,34,38)/t19-,27-,28+/m1/s1
• InChIKey: LJYCXXZZYGOPKQ-LHXLBICKSA-N
• XLogP: 7.00
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.53
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate (CID 57393314) is ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)N1C(c2ccc(OC)cc2OC(C)C)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate?

The InChIKey is LJYCXXZZYGOPKQ-LHXLBICKSA-N. The full InChI is InChI=1S/C31H33Cl2N3O5/c1-6-40-30(37)19(4)34-31(38)36-28(21-9-13-23(33)14-10-21)27(20-7-11-22(32)12-8-20)35-29(36)25-16-15-24(39-5)17-26(25)41-18(2)3/h7-19,27-28H,6H2,1-5H3,(H,34,38)/t19-,27-,28+/m1/s1.

What are the key properties of ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate?

ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate has a molecular weight of 598.53 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]propanoate is sourced from PubChem (CID 57393314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).