tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate

C30H37N5O3 — CID 59324519

About tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 59324519) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 59324519
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ncn([C@H]3CCNC3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
• InChI: InChI=1S/C30H37N5O3/c1-30(2,3)38-29(37)33-16-17-34(25(20-33)18-22-10-6-4-7-11-22)28(36)26-27(23-12-8-5-9-13-23)35(21-32-26)24-14-15-31-19-24/h4-13,21,24-25,31H,14-20H2,1-3H3/t24-,25+/m0/s1
• InChIKey: OBPDUMKXPAWCKG-LOSJGSFVSA-N
• XLogP: 4.39
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate (CID 59324519) is tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ncn([C@H]3CCNC3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.

What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is OBPDUMKXPAWCKG-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-30(2,3)38-29(37)33-16-17-34(25(20-33)18-22-10-6-4-7-11-22)28(36)26-27(23-12-8-5-9-13-23)35(21-32-26)24-14-15-31-19-24/h4-13,21,24-25,31H,14-20H2,1-3H3/t24-,25+/m0/s1.

What are the key properties of tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate?

tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).