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

C31H34N6O4 — CID 142558271

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

N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 142558271) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 142558271
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC(CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(Cc3ccccc3)[nH]2)no1
• InChI: InChI=1S/C31H34N6O4/c1-20-16-26(36-41-20)31(40)35-25(18-28(38)37-15-9-14-27(37)23-12-7-4-8-13-23)30(39)33-21(2)29-32-19-24(34-29)17-22-10-5-3-6-11-22/h3-8,10-13,16,19,21,25,27H,9,14-15,17-18H2,1-2H3,(H,32,34)(H,33,39)(H,35,40)/t21-,25?,27+/m0/s1
• InChIKey: RBQGXMXRHXSXFM-LONJXPFUSA-N
• XLogP: 4.03
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 142558271) is N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC(CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(Cc3ccccc3)[nH]2)no1.

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

The InChIKey is RBQGXMXRHXSXFM-LONJXPFUSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-20-16-26(36-41-20)31(40)35-25(18-28(38)37-15-9-14-27(37)23-12-7-4-8-13-23)30(39)33-21(2)29-32-19-24(34-29)17-22-10-5-3-6-11-22/h3-8,10-13,16,19,21,25,27H,9,14-15,17-18H2,1-2H3,(H,32,34)(H,33,39)(H,35,40)/t21-,25?,27+/m0/s1.

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

N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 142558271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).