Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate

C₂₉H₃₀N₄O₅ — CID 156762938

About Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate

Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 156762938) has the molecular formula C₂₉H₃₀N₄O₅ and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 156762938
• Molecular Formula: C₂₉H₃₀N₄O₅
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)cn2)cc1
• InChI: InChI=1S/C29H30N4O5/c1-29(2,3)38-28(36)31-16-15-22(18-31)33-25-8-6-5-7-24(25)32(27(33)35)21-13-14-23(30-17-21)19-9-11-20(12-10-19)26(34)37-4/h5-14,17,22H,15-16,18H2,1-4H3/t22-/m0/s1
• InChIKey: MRPZOHPBZXJMSF-QFIPXVFZSA-N
• XLogP: 4.82
• TPSA: 95.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate (CID 156762938) is tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)cn2)cc1.

What is the InChIKey of Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is MRPZOHPBZXJMSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-29(2,3)38-28(36)31-16-15-22(18-31)33-25-8-6-5-7-24(25)32(27(33)35)21-13-14-23(30-17-21)19-9-11-20(12-10-19)26(34)37-4/h5-14,17,22H,15-16,18H2,1-4H3/t22-/m0/s1.

What are the key properties of Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate?

Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156762938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156762938 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.