(3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide

C31H54N4O5 — CID 25143366

About (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide

(3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide (PubChem CID 25143366) has the molecular formula C31H54N4O5 and a molecular weight of 562.80 g/mol. Its IUPAC name is (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide
• PubChem CID: 25143366
• Molecular Formula: C31H54N4O5
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.41
• IUPAC Name: (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide
• SMILES: CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OCCCOC)c(C(C)C)cn2)C1
• InChI: InChI=1S/C31H54N4O5/c1-9-39-20-26(13-21(2)3)34-30(36)24-14-25(17-32-16-24)31(37)35(19-22(4)5)29-15-28(40-12-10-11-38-8)27(18-33-29)23(6)7/h15,18,21-26,32H,9-14,16-17,19-20H2,1-8H3,(H,34,36)/t24-,25+,26+/m0/s1
• InChIKey: OFDVVNMUUISCAR-JIMJEQGWSA-N
• XLogP: 4.40
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide (CID 25143366) is (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide.

What is the SMILES notation for (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide?

The canonical SMILES for (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide is CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OCCCOC)c(C(C)C)cn2)C1.

What is the InChIKey of (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide?

The InChIKey is OFDVVNMUUISCAR-JIMJEQGWSA-N. The full InChI is InChI=1S/C31H54N4O5/c1-9-39-20-26(13-21(2)3)34-30(36)24-14-25(17-32-16-24)31(37)35(19-22(4)5)29-15-28(40-12-10-11-38-8)27(18-33-29)23(6)7/h15,18,21-26,32H,9-14,16-17,19-20H2,1-8H3,(H,34,36)/t24-,25+,26+/m0/s1.

What are the key properties of (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide?

(3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide has a molecular weight of 562.80 g/mol, XLogP of 4.40, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]-5-N-(2-methylpropyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 25143366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).