methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane

C49H60N8O6 — CID 161354602

About methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane

methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane (PubChem CID 161354602) has the molecular formula C49H60N8O6 and a molecular weight of 857.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
• PubChem CID: 161354602
• Molecular Formula: C49H60N8O6
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.46
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
• SMILES: CCC.COC(=O)NCC(=O)N1CCCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nccn6c5)cc4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C38H38N6O3.C8H14N2O3.C3H8/c1-23(2)35(42-38(46)47-4)37(45)44-21-24(3)19-33(44)36-40-31-15-13-29(20-32(31)41-36)27-9-5-25(6-10-27)26-7-11-28(12-8-26)30-14-16-34-39-17-18-43(34)22-30;1-13-8(12)9-6-7(11)10-4-2-3-5-10;1-3-2/h5-18,20,22-24,33,35H,19,21H2,1-4H3,(H,40,41)(H,42,46);2-6H2,1H3,(H,9,12);3H2,1-2H3/t24-,33-,35-;;/m0../s1
• InChIKey: VOJIVLDNBWEFHQ-LYVBFRSQSA-N
• XLogP: 8.88
• TPSA: 163.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane (CID 161354602) is methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane is CCC.COC(=O)NCC(=O)N1CCCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nccn6c5)cc4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane?

The InChIKey is VOJIVLDNBWEFHQ-LYVBFRSQSA-N. The full InChI is InChI=1S/C38H38N6O3.C8H14N2O3.C3H8/c1-23(2)35(42-38(46)47-4)37(45)44-21-24(3)19-33(44)36-40-31-15-13-29(20-32(31)41-36)27-9-5-25(6-10-27)26-7-11-28(12-8-26)30-14-16-34-39-17-18-43(34)22-30;1-13-8(12)9-6-7(11)10-4-2-3-5-10;1-3-2/h5-18,20,22-24,33,35H,19,21H2,1-4H3,(H,40,41)(H,42,46);2-6H2,1H3,(H,9,12);3H2,1-2H3/t24-,33-,35-;;/m0../s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane?

methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane has a molecular weight of 857.07 g/mol, XLogP of 8.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane is sourced from PubChem (CID 161354602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).