tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate

C27H36BrN3O5 — CID 157211450

About tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate

tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate (PubChem CID 157211450) has the molecular formula C27H36BrN3O5 and a molecular weight of 562.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate
• PubChem CID: 157211450
• Molecular Formula: C27H36BrN3O5
• Molecular Weight: 562.51 g/mol
• Exact Mass: 561.18
• IUPAC Name: tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate
• SMILES: COC(=O)C[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
• InChI: InChI=1S/C27H36BrN3O5/c1-17(2)20(15-24(32)35-6)25(33)31-14-13-30(26(34)36-27(3,4)5)16-23(31)22-12-11-21(29-22)18-7-9-19(28)10-8-18/h7-11,17,20,23H,12-16H2,1-6H3/t20-,23-/m0/s1
• InChIKey: FKCJPVFQRZBMAZ-REWPJTCUSA-N
• XLogP: 4.92
• TPSA: 88.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate (CID 157211450) is tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate is COC(=O)C[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.

What is the InChIKey of tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate?

The InChIKey is FKCJPVFQRZBMAZ-REWPJTCUSA-N. The full InChI is InChI=1S/C27H36BrN3O5/c1-17(2)20(15-24(32)35-6)25(33)31-14-13-30(26(34)36-27(3,4)5)16-23(31)22-12-11-21(29-22)18-7-9-19(28)10-8-18/h7-11,17,20,23H,12-16H2,1-6H3/t20-,23-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate?

tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate has a molecular weight of 562.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 157211450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).