(3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

C28H36N2O5 — CID 58593227

IUPAC(3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1[C@@H](CO)[C@@H]([C@@H](C)O)ON1Cc1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C28H36N2O5/c1-4-34-17-5-16-29-28(33)26-25(19-31)27(21(3)32)35-30(26)18-24-14-12-23(13-15-24)11-10-22-8-6-20(2)7-9-22/h6-9,12-15,21,25-27,31-32H,4-5,16-19H2,1-3H3,(H,29,33)/t21-,25-,26-,27-/m1/s1
InChIKeyOTDXHNFHSGECJB-HHPVDLARSA-N
MW480.61 g/mol
LogP2.41
Rot. Bonds10

About (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

(3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593227) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58593227
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1[C@@H](CO)[C@@H]([C@@H](C)O)ON1Cc1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C28H36N2O5/c1-4-34-17-5-16-29-28(33)26-25(19-31)27(21(3)32)35-30(26)18-24-14-12-23(13-15-24)11-10-22-8-6-20(2)7-9-22/h6-9,12-15,21,25-27,31-32H,4-5,16-19H2,1-3H3,(H,29,33)/t21-,25-,26-,27-/m1/s1
InChIKeyOTDXHNFHSGECJB-HHPVDLARSA-N
XLogP2.41
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.41
H-Bond Donors ≤ 53
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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Related Compounds

(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 143170862
(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 90723947
N-(3-ethoxypropyl)-N'-[(4-methylphenyl)methyl]oxamide
CID 2209969
N-(3-ethoxypropyl)-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 46363621
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CID 53070354
N-(3-ethoxypropyl)-5-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
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N-[2-(4-methylphenoxy)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021346
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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (CID 58593227) is (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is CCOCCCNC(=O)[C@H]1[C@@H](CO)[C@@H]([C@@H](C)O)ON1Cc1ccc(C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is OTDXHNFHSGECJB-HHPVDLARSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-4-34-17-5-16-29-28(33)26-25(19-31)27(21(3)32)35-30(26)18-24-14-12-23(13-15-24)11-10-22-8-6-20(2)7-9-22/h6-9,12-15,21,25-27,31-32H,4-5,16-19H2,1-3H3,(H,29,33)/t21-,25-,26-,27-/m1/s1.
What are the key properties of (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
(3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-N-(3-ethoxypropyl)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).