(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide

C27H42N2O5 — CID 11662897

IUPAC(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide
SMILESCCCCC[C@@H](O)C#Cc1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C27H42N2O5/c1-5-6-7-11-23(32)13-12-21-9-8-10-22(16-21)17-29-26(27(33)28-15-14-19(2)3)25(20(4)31)24(18-30)34-29/h8-10,16,19-20,23-26,30-32H,5-7,11,14-15,17-18H2,1-4H3,(H,28,33)/t20-,23+,24-,25+,26-/m0/s1
InChIKeySTLMYXCIKUZIOX-KHFNFKJPSA-N
MW474.64 g/mol
LogP2.62
Rot. Bonds12

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide (PubChem CID 11662897) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide
PubChem CID11662897
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide
SMILESCCCCC[C@@H](O)C#Cc1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C27H42N2O5/c1-5-6-7-11-23(32)13-12-21-9-8-10-22(16-21)17-29-26(27(33)28-15-14-19(2)3)25(20(4)31)24(18-30)34-29/h8-10,16,19-20,23-26,30-32H,5-7,11,14-15,17-18H2,1-4H3,(H,28,33)/t20-,23+,24-,25+,26-/m0/s1
InChIKeySTLMYXCIKUZIOX-KHFNFKJPSA-N
XLogP2.62
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide (CID 11662897) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide is CCCCC[C@@H](O)C#Cc1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)NCCC(C)C)c1.
What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide?
The InChIKey is STLMYXCIKUZIOX-KHFNFKJPSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-5-6-7-11-23(32)13-12-21-9-8-10-22(16-21)17-29-26(27(33)28-15-14-19(2)3)25(20(4)31)24(18-30)34-29/h8-10,16,19-20,23-26,30-32H,5-7,11,14-15,17-18H2,1-4H3,(H,28,33)/t20-,23+,24-,25+,26-/m0/s1.
What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide has a molecular weight of 474.64 g/mol, XLogP of 2.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(3R)-3-hydroxyoct-1-ynyl]phenyl]methyl]-N-(3-methylbutyl)-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11662897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).