Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate

C₂₆H₃₆N₄O₄ — CID 155119612

About Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate

Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 155119612) has the molecular formula C₂₆H₃₆N₄O₄ and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
• PubChem CID: 155119612
• Molecular Formula: C₂₆H₃₆N₄O₄
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](CCc1cncn1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N4O4/c1-18(2)15-30(16-19-7-10-23-20(13-19)11-12-33-23)24(31)22(28-25(32)34-26(3,4)5)9-8-21-14-27-17-29(21)6/h7,10-14,17-18,22H,8-9,15-16H2,1-6H3,(H,28,32)/t22-/m0/s1
• InChIKey: KXTROQTUIXSKGS-QFIPXVFZSA-N
• XLogP: 4.68
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate (CID 155119612) is tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate is CC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](CCc1cncn1C)NC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate?

The InChIKey is KXTROQTUIXSKGS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-18(2)15-30(16-19-7-10-23-20(13-19)11-12-33-23)24(31)22(28-25(32)34-26(3,4)5)9-8-21-14-27-17-29(21)6/h7,10-14,17-18,22H,8-9,15-16H2,1-6H3,(H,28,32)/t22-/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate?

Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155119612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155119612 — identifiers, structure, computed properties (public domain)

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