tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C38H45FN6O5 — CID 123358516

About tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 123358516) has the molecular formula C38H45FN6O5 and a molecular weight of 684.81 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 123358516
• Molecular Formula: C38H45FN6O5
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.34
• IUPAC Name: tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(-n4c(=O)[nH]c5ccc(F)cc54)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C38H45FN6O5/c1-38(2,3)50-37(48)40-28(21-25-12-15-29(16-13-25)45-33-22-27(39)14-17-31(33)42-36(45)47)23-34(46)43-18-7-9-26(24-43)35-41-30-10-5-6-11-32(30)44(35)19-8-20-49-4/h5-6,10-17,22,26,28H,7-9,18-21,23-24H2,1-4H3,(H,40,48)(H,42,47)
• InChIKey: GUOASSLDYYYYFK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 123.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
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 N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 123358516) is tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(-n4c(=O)[nH]c5ccc(F)cc54)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.

What is the InChIKey of tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is GUOASSLDYYYYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN6O5/c1-38(2,3)50-37(48)40-28(21-25-12-15-29(16-13-25)45-33-22-27(39)14-17-31(33)42-36(45)47)23-34(46)43-18-7-9-26(24-43)35-41-30-10-5-6-11-32(30)44(35)19-8-20-49-4/h5-6,10-17,22,26,28H,7-9,18-21,23-24H2,1-4H3,(H,40,48)(H,42,47).

What are the key properties of tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 684.81 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123358516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).