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

C30H49N3O5 — CID 70313440

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

(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide (PubChem CID 70313440) 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-methoxy-5-(5-methoxypentyl)phenyl]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-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide
• PubChem CID: 70313440
• 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-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide
• SMILES: COCCCCCc1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NC(CO)CC(C)C)C2)C2CC2)cc(OC)c1
• InChI: InChI=1S/C30H49N3O5/c1-21(2)12-26(20-34)32-29(35)24-16-25(18-31-17-24)30(36)33(27-9-10-27)19-23-13-22(14-28(15-23)38-4)8-6-5-7-11-37-3/h13-15,21,24-27,31,34H,5-12,16-20H2,1-4H3,(H,32,35)/t24-,25+,26?/m0/s1
• InChIKey: NVLIZXWRTOBVHB-LHJLODMPSA-N
• XLogP: 3.29
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	3.29
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-methoxy-5-(5-methoxypentyl)phenyl]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-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide (CID 70313440) is (3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]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-methoxy-5-(5-methoxypentyl)phenyl]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-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide is COCCCCCc1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NC(CO)CC(C)C)C2)C2CC2)cc(OC)c1.

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

The InChIKey is NVLIZXWRTOBVHB-LHJLODMPSA-N. The full InChI is InChI=1S/C30H49N3O5/c1-21(2)12-26(20-34)32-29(35)24-16-25(18-31-17-24)30(36)33(27-9-10-27)19-23-13-22(14-28(15-23)38-4)8-6-5-7-11-37-3/h13-15,21,24-27,31,34H,5-12,16-20H2,1-4H3,(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-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide?

(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide has a molecular weight of 531.74 g/mol, XLogP of 3.29, 16 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-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 70313440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).