tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C28H38N4O5 — CID 140843607

About tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 140843607) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• PubChem CID: 140843607
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• SMILES: Cc1cc(-c2nc3ccc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)cc3n2C[C@@H]2CCOC2)cn(C)c1=O
• InChI: InChI=1S/C28H38N4O5/c1-17-11-21(15-31(6)26(17)34)25-30-22-8-7-19(12-23(22)32(25)14-20-9-10-36-16-20)13-29-24(18(2)33)27(35)37-28(3,4)5/h7-8,11-12,15,18,20,24,29,33H,9-10,13-14,16H2,1-6H3/t18-,20+,24+/m1/s1
• InChIKey: OZZSPRFROXVROE-WWEVIYMKSA-N
• XLogP: 2.93
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The IUPAC name of tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 140843607) is tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

What is the SMILES notation for tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The canonical SMILES for tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)cc3n2C[C@@H]2CCOC2)cn(C)c1=O.

What is the InChIKey of tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The InChIKey is OZZSPRFROXVROE-WWEVIYMKSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-17-11-21(15-31(6)26(17)34)25-30-22-8-7-19(12-23(22)32(25)14-20-9-10-36-16-20)13-29-24(18(2)33)27(35)37-28(3,4)5/h7-8,11-12,15,18,20,24,29,33H,9-10,13-14,16H2,1-6H3/t18-,20+,24+/m1/s1.

What are the key properties of tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 510.64 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 140843607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).