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

C30H49N3O5 — CID 24876267

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

(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide (PubChem CID 24876267) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide
• PubChem CID: 24876267
• Molecular Formula: C30H49N3O5
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.37
• IUPAC Name: (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide
• SMILES: COCCCOc1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NC(CO)CC(C)C)C2)C2CC2)cc(C(C)C)c1
• InChI: InChI=1S/C30H49N3O5/c1-20(2)11-26(19-34)32-29(35)24-14-25(17-31-16-24)30(36)33(27-7-8-27)18-22-12-23(21(3)4)15-28(13-22)38-10-6-9-37-5/h12-13,15,20-21,24-27,31,34H,6-11,14,16-19H2,1-5H3,(H,32,35)/t24-,25+,26?/m0/s1
• InChIKey: NAVJIVVQDWGSIW-LHJLODMPSA-N
• XLogP: 3.47
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	3.47
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-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide (CID 24876267) is (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]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-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide?

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

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

The InChIKey is NAVJIVVQDWGSIW-LHJLODMPSA-N. The full InChI is InChI=1S/C30H49N3O5/c1-20(2)11-26(19-34)32-29(35)24-14-25(17-31-16-24)30(36)33(27-7-8-27)18-22-12-23(21(3)4)15-28(13-22)38-10-6-9-37-5/h12-13,15,20-21,24-27,31,34H,6-11,14,16-19H2,1-5H3,(H,32,35)/t24-,25+,26?/m0/s1.

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

(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide has a molecular weight of 531.74 g/mol, XLogP of 3.47, 15 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-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 24876267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).