(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide

C29H47N3O5 — CID 24875716

About (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide (PubChem CID 24875716) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide
• PubChem CID: 24875716
• Molecular Formula: C29H47N3O5
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.35
• IUPAC Name: (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide
• SMILES: COCCCOc1cc(C)c(C)c(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NC(CO)CC(C)C)C2)C2CC2)c1
• InChI: InChI=1S/C29H47N3O5/c1-19(2)11-25(18-33)31-28(34)22-13-23(16-30-15-22)29(35)32(26-7-8-26)17-24-14-27(12-20(3)21(24)4)37-10-6-9-36-5/h12,14,19,22-23,25-26,30,33H,6-11,13,15-18H2,1-5H3,(H,31,34)/t22-,23+,25?/m0/s1
• InChIKey: DMZSUDKQGPZRPM-YGHPRADISA-N
• XLogP: 2.96
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide (CID 24875716) is (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide.

What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide?

The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide is COCCCOc1cc(C)c(C)c(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NC(CO)CC(C)C)C2)C2CC2)c1.

What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide?

The InChIKey is DMZSUDKQGPZRPM-YGHPRADISA-N. The full InChI is InChI=1S/C29H47N3O5/c1-19(2)11-25(18-33)31-28(34)22-13-23(16-30-15-22)29(35)32(26-7-8-26)17-24-14-27(12-20(3)21(24)4)37-10-6-9-36-5/h12,14,19,22-23,25-26,30,33H,6-11,13,15-18H2,1-5H3,(H,31,34)/t22-,23+,25?/m0/s1.

What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide?

(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide has a molecular weight of 517.71 g/mol, XLogP of 2.96, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 24875716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).