tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate

C34H56N4O7 — CID 163746661

About tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 163746661) has the molecular formula C34H56N4O7 and a molecular weight of 632.84 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 163746661
• Molecular Formula: C34H56N4O7
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.41
• IUPAC Name: tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CCOCC(CNC(=O)[C@H]1C[C@@H](C(=O)N(c2cc(OCCCOC)c(C)cn2)C2CC2)CN(C(=O)OC(C)(C)C)C1)CC(C)C
• InChI: InChI=1S/C34H56N4O7/c1-9-43-22-25(15-23(2)3)19-36-31(39)26-16-27(21-37(20-26)33(41)45-34(5,6)7)32(40)38(28-11-12-28)30-17-29(24(4)18-35-30)44-14-10-13-42-8/h17-18,23,25-28H,9-16,19-22H2,1-8H3,(H,36,39)/t25?,26-,27+/m0/s1
• InChIKey: LMLRVBJMOXPRPU-GDRMZMBQSA-N
• XLogP: 4.99
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate (CID 163746661) is tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate is CCOCC(CNC(=O)[C@H]1C[C@@H](C(=O)N(c2cc(OCCCOC)c(C)cn2)C2CC2)CN(C(=O)OC(C)(C)C)C1)CC(C)C.

What is the InChIKey of tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is LMLRVBJMOXPRPU-GDRMZMBQSA-N. The full InChI is InChI=1S/C34H56N4O7/c1-9-43-22-25(15-23(2)3)19-36-31(39)26-16-27(21-37(20-26)33(41)45-34(5,6)7)32(40)38(28-11-12-28)30-17-29(24(4)18-35-30)44-14-10-13-42-8/h17-18,23,25-28H,9-16,19-22H2,1-8H3,(H,36,39)/t25?,26-,27+/m0/s1.

What are the key properties of tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 632.84 g/mol, XLogP of 4.99, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 163746661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).