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

C28H32N4O4 — CID 56961488

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56961488) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56961488
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(C)=O)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C28H32N4O4/c1-17(2)25(31-28(35)36-4)27(34)32-15-5-6-24(32)26-29-16-23(30-26)22-13-11-21(12-14-22)20-9-7-19(8-10-20)18(3)33/h7-14,16-17,24-25H,5-6,15H2,1-4H3,(H,29,30)(H,31,35)/t24-,25-/m0/s1
• InChIKey: GTUQRBANPUNLSK-DQEYMECFSA-N
• XLogP: 4.99
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56961488) is methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)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-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(C)=O)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is GTUQRBANPUNLSK-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-17(2)25(31-28(35)36-4)27(34)32-15-5-6-24(32)26-29-16-23(30-26)22-13-11-21(12-14-22)20-9-7-19(8-10-20)18(3)33/h7-14,16-17,24-25H,5-6,15H2,1-4H3,(H,29,30)(H,31,35)/t24-,25-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 488.59 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56961488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).