tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C28H35N5O5 — CID 139444467

About tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 139444467) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 139444467
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)cc(OC)c3n2C)cc2ccoc21
• InChI: InChI=1S/C28H35N5O5/c1-7-33-21(14-17-10-12-37-26(17)33)24-30-20-13-18(15-22(36-6)23(20)31(24)5)25(34)32-11-8-9-19(16-32)29-27(35)38-28(2,3)4/h10,12-15,19H,7-9,11,16H2,1-6H3,(H,29,35)/t19-/m1/s1
• InChIKey: QOSLWTPGLJTLNR-LJQANCHMSA-N
• XLogP: 4.95
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 139444467) is tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)cc(OC)c3n2C)cc2ccoc21.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is QOSLWTPGLJTLNR-LJQANCHMSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-7-33-21(14-17-10-12-37-26(17)33)24-30-20-13-18(15-22(36-6)23(20)31(24)5)25(34)32-11-8-9-19(16-32)29-27(35)38-28(2,3)4/h10,12-15,19H,7-9,11,16H2,1-6H3,(H,29,35)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 521.62 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 139444467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).