(2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride

C32H52ClN3O3 — CID 45263606

About (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride

(2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride (PubChem CID 45263606) has the molecular formula C32H52ClN3O3 and a molecular weight of 562.24 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
• PubChem CID: 45263606
• Molecular Formula: C32H52ClN3O3
• Molecular Weight: 562.24 g/mol
• Exact Mass: 561.37
• IUPAC Name: (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C.Cl
• InChI: InChI=1S/C32H51N3O3.ClH/c1-8-9-14-35-31(37)23(4)17-29(36)28(33)20-26(22(2)3)18-25-10-11-27(32(5,6)7)30(19-25)38-21-24-12-15-34-16-13-24;/h10-13,15-16,19,22-23,26,28-29,36H,8-9,14,17-18,20-21,33H2,1-7H3,(H,35,37);1H/t23-,26+,28+,29+;/m1./s1
• InChIKey: BYUKSIIJQSYDAH-RYFZIWJZSA-N
• XLogP: 6.22
• TPSA: 97.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.24
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?

The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride (CID 45263606) is (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride.

What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?

The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C.Cl.

What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?

The InChIKey is BYUKSIIJQSYDAH-RYFZIWJZSA-N. The full InChI is InChI=1S/C32H51N3O3.ClH/c1-8-9-14-35-31(37)23(4)17-29(36)28(33)20-26(22(2)3)18-25-10-11-27(32(5,6)7)30(19-25)38-21-24-12-15-34-16-13-24;/h10-13,15-16,19,22-23,26,28-29,36H,8-9,14,17-18,20-21,33H2,1-7H3,(H,35,37);1H/t23-,26+,28+,29+;/m1./s1.

What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?

(2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride has a molecular weight of 562.24 g/mol, XLogP of 6.22, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride is sourced from PubChem (CID 45263606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).