(2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C33H48N4O3 — CID 70812483

IUPAC(2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCCCO)C(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21
InChIInChI=1S/C33H48N4O3/c1-32(2)15-16-33(3,4)26-22-23(10-11-25(26)32)27-8-7-9-29(35-27)36-19-13-24(14-20-36)37(18-5-6-21-38)31(40)30-28(39)12-17-34-30/h7-11,22,24,28,30,34,38-39H,5-6,12-21H2,1-4H3/t28-,30-/m0/s1
InChIKeyDNBKIKQPSXYXTJ-JDXGNMNLSA-N
MW548.77 g/mol
LogP4.39
Rot. Bonds8

About (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 70812483) has the molecular formula C33H48N4O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID70812483
Molecular FormulaC33H48N4O3
Molecular Weight548.77 g/mol
Exact Mass548.37
IUPAC Name(2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCCCO)C(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21
InChIInChI=1S/C33H48N4O3/c1-32(2)15-16-33(3,4)26-22-23(10-11-25(26)32)27-8-7-9-29(35-27)36-19-13-24(14-20-36)37(18-5-6-21-38)31(40)30-28(39)12-17-34-30/h7-11,22,24,28,30,34,38-39H,5-6,12-21H2,1-4H3/t28-,30-/m0/s1
InChIKeyDNBKIKQPSXYXTJ-JDXGNMNLSA-N
XLogP4.39
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.77
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide 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,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 70812483) is (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCCCO)C(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.
What is the InChIKey of (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is DNBKIKQPSXYXTJ-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H48N4O3/c1-32(2)15-16-33(3,4)26-22-23(10-11-25(26)32)27-8-7-9-29(35-27)36-19-13-24(14-20-36)37(18-5-6-21-38)31(40)30-28(39)12-17-34-30/h7-11,22,24,28,30,34,38-39H,5-6,12-21H2,1-4H3/t28-,30-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 548.77 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-N-(4-hydroxybutyl)-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70812483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).