1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate

C24H34N4O5 — CID 58355471

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N(CC(C)C)C(=O)c2nc3ccccc3[nH]2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H34N4O5/c1-15(2)12-28(21(29)20-25-18-9-7-8-10-19(18)26-20)17-11-16(22(30)32-6)13-27(14-17)23(31)33-24(3,4)5/h7-10,15-17H,11-14H2,1-6H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyXMYTWFLKFQHGLN-SJORKVTESA-N
MW458.56 g/mol
LogP3.46
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate (PubChem CID 58355471) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
PubChem CID58355471
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N(CC(C)C)C(=O)c2nc3ccccc3[nH]2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H34N4O5/c1-15(2)12-28(21(29)20-25-18-9-7-8-10-19(18)26-20)17-11-16(22(30)32-6)13-27(14-17)23(31)33-24(3,4)5/h7-10,15-17H,11-14H2,1-6H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyXMYTWFLKFQHGLN-SJORKVTESA-N
XLogP3.46
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate (CID 58355471) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@H](N(CC(C)C)C(=O)c2nc3ccccc3[nH]2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The InChIKey is XMYTWFLKFQHGLN-SJORKVTESA-N. The full InChI is InChI=1S/C24H34N4O5/c1-15(2)12-28(21(29)20-25-18-9-7-8-10-19(18)26-20)17-11-16(22(30)32-6)13-27(14-17)23(31)33-24(3,4)5/h7-10,15-17H,11-14H2,1-6H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[1H-benzimidazole-2-carbonyl(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 58355471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).