tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

C34H49N3O8 — CID 90963342

About tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (PubChem CID 90963342) has the molecular formula C34H49N3O8 and a molecular weight of 627.78 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• PubChem CID: 90963342
• Molecular Formula: C34H49N3O8
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.35
• IUPAC Name: tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C34H49N3O8/c1-33(2,3)45-32(40)36-14-12-34(41,26-11-13-35(4)30(38)21-26)29(23-36)31(39)37(27-9-10-27)22-25-18-24(8-7-15-42-5)19-28(20-25)44-17-16-43-6/h11,13,18-21,27,29,41H,7-10,12,14-17,22-23H2,1-6H3/t29-,34+/m1/s1
• InChIKey: GDAKYBIUVXNNSH-SJHOIFEDSA-N
• XLogP: 3.63
• TPSA: 119.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (CID 90963342) is tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1.

What is the InChIKey of tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The InChIKey is GDAKYBIUVXNNSH-SJHOIFEDSA-N. The full InChI is InChI=1S/C34H49N3O8/c1-33(2,3)45-32(40)36-14-12-34(41,26-11-13-35(4)30(38)21-26)29(23-36)31(39)37(27-9-10-27)22-25-18-24(8-7-15-42-5)19-28(20-25)44-17-16-43-6/h11,13,18-21,27,29,41H,7-10,12,14-17,22-23H2,1-6H3/t29-,34+/m1/s1.

What are the key properties of tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate has a molecular weight of 627.78 g/mol, XLogP of 3.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 90963342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).