N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C30H31FN6O4 — CID 155164655

About N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 155164655) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 155164655
• Molecular Formula: C30H31FN6O4
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.24
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1
• InChI: InChI=1S/C30H31FN6O4/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40)/t19-,23-,26-/m0/s1
• InChIKey: KYSUEPWILKTYPX-CZZAQMAHSA-N
• XLogP: 4.24
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 155164655) is N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is KYSUEPWILKTYPX-CZZAQMAHSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40)/t19-,23-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155164655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).