tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C30H49N3O6 — CID 86758028

About tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 86758028) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 86758028
• Molecular Formula: C30H49N3O6
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.36
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: C#C[C@H](CC(=O)OCCCC(C)C)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C30H49N3O6/c1-7-25(20-27(35)38-19-9-10-22(2)3)31-28(36)24-11-8-16-33(21-24)26(34)13-12-23-14-17-32(18-15-23)29(37)39-30(4,5)6/h1,22-25H,8-21H2,2-6H3,(H,31,36)/t24-,25-/m1/s1
• InChIKey: HKFGMRYXJFDFTR-JWQCQUIFSA-N
• XLogP: 4.14
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 86758028) is tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is C#C[C@H](CC(=O)OCCCC(C)C)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is HKFGMRYXJFDFTR-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-7-25(20-27(35)38-19-9-10-22(2)3)31-28(36)24-11-8-16-33(21-24)26(34)13-12-23-14-17-32(18-15-23)29(37)39-30(4,5)6/h1,22-25H,8-21H2,2-6H3,(H,31,36)/t24-,25-/m1/s1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 547.74 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 86758028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).