(2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one

C23H27BrN4O — CID 121258344

About (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one

(2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one (PubChem CID 121258344) has the molecular formula C23H27BrN4O and a molecular weight of 455.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
• PubChem CID: 121258344
• Molecular Formula: C23H27BrN4O
• Molecular Weight: 455.40 g/mol
• Exact Mass: 454.14
• IUPAC Name: (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
• SMILES: CN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C23H27BrN4O/c1-14(2)21(25-3)23(29)28-10-4-5-20(28)22-26-13-19(27-22)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-14,20-21,25H,4-5,10H2,1-3H3,(H,26,27)/t20-,21-/m0/s1
• InChIKey: USMMLECACQBHFT-SFTDATJTSA-N
• XLogP: 4.90
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.40
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one?

The IUPAC name of (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one (CID 121258344) is (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one.

What is the SMILES notation for (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one?

The canonical SMILES for (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one is CN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one?

The InChIKey is USMMLECACQBHFT-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27BrN4O/c1-14(2)21(25-3)23(29)28-10-4-5-20(28)22-26-13-19(27-22)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-14,20-21,25H,4-5,10H2,1-3H3,(H,26,27)/t20-,21-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one?

(2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one has a molecular weight of 455.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 121258344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).