tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C34H49N5O5 — CID 138606579

About tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 138606579) has the molecular formula C34H49N5O5 and a molecular weight of 607.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 138606579
• Molecular Formula: C34H49N5O5
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.37
• IUPAC Name: tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2nc3ccc(CNC(C(=O)OC(C)C)C(C)C)cc3n2C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn(C)c1=O
• InChI: InChI=1S/C34H49N5O5/c1-21(2)29(32(41)43-22(3)4)35-17-24-12-13-27-28(16-24)39(30(36-27)26-15-23(5)31(40)37(9)20-26)19-25-11-10-14-38(18-25)33(42)44-34(6,7)8/h12-13,15-16,20-22,25,29,35H,10-11,14,17-19H2,1-9H3/t25-,29?/m1/s1
• InChIKey: DBLUYXUDBKHQIX-MIJJZIGMSA-N
• XLogP: 5.42
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 138606579) is tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is Cc1cc(-c2nc3ccc(CNC(C(=O)OC(C)C)C(C)C)cc3n2C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn(C)c1=O.

What is the InChIKey of tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is DBLUYXUDBKHQIX-MIJJZIGMSA-N. The full InChI is InChI=1S/C34H49N5O5/c1-21(2)29(32(41)43-22(3)4)35-17-24-12-13-27-28(16-24)39(30(36-27)26-15-23(5)31(40)37(9)20-26)19-25-11-10-14-38(18-25)33(42)44-34(6,7)8/h12-13,15-16,20-22,25,29,35H,10-11,14,17-19H2,1-9H3/t25-,29?/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 607.80 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138606579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).