tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate

C25H34BrN5O5 — CID 59610838

About tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate

tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate (PubChem CID 59610838) has the molecular formula C25H34BrN5O5 and a molecular weight of 564.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
• PubChem CID: 59610838
• Molecular Formula: C25H34BrN5O5
• Molecular Weight: 564.48 g/mol
• Exact Mass: 563.17
• IUPAC Name: tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C25H34BrN5O5/c1-15(2)20(29-23(33)35-6)22(32)31-12-11-30(24(34)36-25(3,4)5)14-19(31)21-27-13-18(28-21)16-7-9-17(26)10-8-16/h7-10,13,15,19-20H,11-12,14H2,1-6H3,(H,27,28)(H,29,33)/t19-,20-/m0/s1
• InChIKey: NDBZWDRVMAHFKX-PMACEKPBSA-N
• XLogP: 4.34
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate (CID 59610838) is tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate?

The InChIKey is NDBZWDRVMAHFKX-PMACEKPBSA-N. The full InChI is InChI=1S/C25H34BrN5O5/c1-15(2)20(29-23(33)35-6)22(32)31-12-11-30(24(34)36-25(3,4)5)14-19(31)21-27-13-18(28-21)16-7-9-17(26)10-8-16/h7-10,13,15,19-20H,11-12,14H2,1-6H3,(H,27,28)(H,29,33)/t19-,20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate?

tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate has a molecular weight of 564.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59610838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).