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

C27H32N4O3 — CID 71580911

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 71580911) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 71580911
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C27H32N4O3/c1-17(2)24(30-27(33)34-4)26(32)31-15-5-6-23(31)25-28-16-22(29-25)21-13-11-20(12-14-21)19-9-7-18(3)8-10-19/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,28,29)(H,30,33)/t23-,24-/m0/s1
• InChIKey: MUQZRZFHRPCVBX-ZEQRLZLVSA-N
• XLogP: 5.10
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 71580911) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is MUQZRZFHRPCVBX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-17(2)24(30-27(33)34-4)26(32)31-15-5-6-23(31)25-28-16-22(29-25)21-13-11-20(12-14-21)19-9-7-18(3)8-10-19/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,28,29)(H,30,33)/t23-,24-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 460.58 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71580911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).