(2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide

C32H48N4O3 — CID 70808390

IUPAC(2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCCCO)C(=O)[C@@H](N)CCO)CC4)n3)ccc21
InChIInChI=1S/C32H48N4O3/c1-31(2)15-16-32(3,4)26-22-23(10-11-25(26)31)28-8-7-9-29(34-28)35-18-12-24(13-19-35)36(17-5-6-20-37)30(39)27(33)14-21-38/h7-11,22,24,27,37-38H,5-6,12-21,33H2,1-4H3/t27-/m0/s1
InChIKeyWSNRIHPBVGZWRA-MHZLTWQESA-N
MW536.76 g/mol
LogP4.38
Rot. Bonds10

About (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide

(2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide (PubChem CID 70808390) has the molecular formula C32H48N4O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide
PubChem CID70808390
Molecular FormulaC32H48N4O3
Molecular Weight536.76 g/mol
Exact Mass536.37
IUPAC Name(2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCCCO)C(=O)[C@@H](N)CCO)CC4)n3)ccc21
InChIInChI=1S/C32H48N4O3/c1-31(2)15-16-32(3,4)26-22-23(10-11-25(26)31)28-8-7-9-29(34-28)35-18-12-24(13-19-35)36(17-5-6-20-37)30(39)27(33)14-21-38/h7-11,22,24,27,37-38H,5-6,12-21,33H2,1-4H3/t27-/m0/s1
InChIKeyWSNRIHPBVGZWRA-MHZLTWQESA-N
XLogP4.38
TPSA102.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide?
The IUPAC name of (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide (CID 70808390) is (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide?
The canonical SMILES for (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCCCO)C(=O)[C@@H](N)CCO)CC4)n3)ccc21.
What is the InChIKey of (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide?
The InChIKey is WSNRIHPBVGZWRA-MHZLTWQESA-N. The full InChI is InChI=1S/C32H48N4O3/c1-31(2)15-16-32(3,4)26-22-23(10-11-25(26)31)28-8-7-9-29(34-28)35-18-12-24(13-19-35)36(17-5-6-20-37)30(39)27(33)14-21-38/h7-11,22,24,27,37-38H,5-6,12-21,33H2,1-4H3/t27-/m0/s1.
What are the key properties of (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide?
(2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide has a molecular weight of 536.76 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 70808390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).