tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate

C36H54N4O6 — CID 68994876

About tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate (PubChem CID 68994876) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate
• PubChem CID: 68994876
• Molecular Formula: C36H54N4O6
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.40
• IUPAC Name: tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate
• SMILES: COCCCOc1cc(CC(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CN(C(=O)c2cnc(C)cn2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C36H54N4O6/c1-24(2)27(16-26-10-13-32(44-8)33(17-26)45-15-9-14-43-7)18-28-21-39(35(42)46-36(4,5)6)22-29(28)23-40(30-11-12-30)34(41)31-20-37-25(3)19-38-31/h10,13,17,19-20,24,27-30H,9,11-12,14-16,18,21-23H2,1-8H3/t27?,28-,29+/m1/s1
• InChIKey: ZEBIUOQDDPIMQR-WUFLDLQOSA-N
• XLogP: 6.20
• TPSA: 103.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate (CID 68994876) is tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate is COCCCOc1cc(CC(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CN(C(=O)c2cnc(C)cn2)C2CC2)C(C)C)ccc1OC.

What is the InChIKey of tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate?

The InChIKey is ZEBIUOQDDPIMQR-WUFLDLQOSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-24(2)27(16-26-10-13-32(44-8)33(17-26)45-15-9-14-43-7)18-28-21-39(35(42)46-36(4,5)6)22-29(28)23-40(30-11-12-30)34(41)31-20-37-25(3)19-38-31/h10,13,17,19-20,24,27-30H,9,11-12,14-16,18,21-23H2,1-8H3/t27?,28-,29+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate?

tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate has a molecular weight of 638.85 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68994876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).