(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine

C33H52N4O — CID 134339647

About (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine

(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine (PubChem CID 134339647) has the molecular formula C33H52N4O and a molecular weight of 520.81 g/mol. Its IUPAC name is (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine
• PubChem CID: 134339647
• Molecular Formula: C33H52N4O
• Molecular Weight: 520.81 g/mol
• Exact Mass: 520.41
• IUPAC Name: (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine
• SMILES: CC(C)(C)N[C@@H]1CCN(c2ccc(CCCC(C)(C)NC3CC(Oc4cc(C(C)(C)C)ccn4)C3)cc2)C1
• InChI: InChI=1S/C33H52N4O/c1-31(2,3)25-15-18-34-30(20-25)38-29-21-27(22-29)36-33(7,8)17-9-10-24-11-13-28(14-12-24)37-19-16-26(23-37)35-32(4,5)6/h11-15,18,20,26-27,29,35-36H,9-10,16-17,19,21-23H2,1-8H3/t26-,27?,29?/m1/s1
• InChIKey: XDGVXXOPWCREKZ-JTENNJLISA-N
• XLogP: 6.65
• TPSA: 49.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.81
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine?

The IUPAC name of (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine (CID 134339647) is (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine.

What is the SMILES notation for (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine?

The canonical SMILES for (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine is CC(C)(C)N[C@@H]1CCN(c2ccc(CCCC(C)(C)NC3CC(Oc4cc(C(C)(C)C)ccn4)C3)cc2)C1.

What is the InChIKey of (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine?

The InChIKey is XDGVXXOPWCREKZ-JTENNJLISA-N. The full InChI is InChI=1S/C33H52N4O/c1-31(2,3)25-15-18-34-30(20-25)38-29-21-27(22-29)36-33(7,8)17-9-10-24-11-13-28(14-12-24)37-19-16-26(23-37)35-32(4,5)6/h11-15,18,20,26-27,29,35-36H,9-10,16-17,19,21-23H2,1-8H3/t26-,27?,29?/m1/s1.

What are the key properties of (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine?

(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine has a molecular weight of 520.81 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 134339647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).