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

C32H51N3O3 — CID 23644729

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide
SMILESCCCCNC(=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
InChIInChI=1S/C32H51N3O3/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)/t23-,26+,28+,29+/m1/s1
InChIKeyLHSZSZARRCCSIZ-FWDBPZADSA-N
MW525.78 g/mol
LogP5.79
Rot. Bonds15

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

(2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide (PubChem CID 23644729) has the molecular formula C32H51N3O3 and a molecular weight of 525.78 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.

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
PubChem CID23644729
Molecular FormulaC32H51N3O3
Molecular Weight525.78 g/mol
Exact Mass525.39
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
SMILESCCCCNC(=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
InChIInChI=1S/C32H51N3O3/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)/t23-,26+,28+,29+/m1/s1
InChIKeyLHSZSZARRCCSIZ-FWDBPZADSA-N
XLogP5.79
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
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 (CID 23644729) is (2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide.
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?
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 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.
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?
The InChIKey is LHSZSZARRCCSIZ-FWDBPZADSA-N. The full InChI is InChI=1S/C32H51N3O3/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)/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?
(2R,4S,5S,7S)-5-amino-N-butyl-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide has a molecular weight of 525.78 g/mol, XLogP of 5.79, 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 is sourced from PubChem (CID 23644729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).