N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide

C34H61NO4S — CID 71680184

IUPACN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2sccc2C)O1
InChIInChI=1S/C34H61NO4S/c1-3-4-5-6-7-8-9-12-15-18-21-29(36)31-23-24-32(39-31)30(37)22-19-16-13-10-11-14-17-20-26-35-34(38)33-28(2)25-27-40-33/h25,27,29-32,36-37H,3-24,26H2,1-2H3,(H,35,38)/t29-,30-,31-,32-/m1/s1
InChIKeyWKJNWHHPUJPTEW-SEVDZJIVSA-N
MW579.93 g/mol
LogP8.88
Rot. Bonds25

About N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide

N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide (PubChem CID 71680184) has the molecular formula C34H61NO4S and a molecular weight of 579.93 g/mol. Its IUPAC name is N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide
PubChem CID71680184
Molecular FormulaC34H61NO4S
Molecular Weight579.93 g/mol
Exact Mass579.43
IUPAC NameN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2sccc2C)O1
InChIInChI=1S/C34H61NO4S/c1-3-4-5-6-7-8-9-12-15-18-21-29(36)31-23-24-32(39-31)30(37)22-19-16-13-10-11-14-17-20-26-35-34(38)33-28(2)25-27-40-33/h25,27,29-32,36-37H,3-24,26H2,1-2H3,(H,35,38)/t29-,30-,31-,32-/m1/s1
InChIKeyWKJNWHHPUJPTEW-SEVDZJIVSA-N
XLogP8.88
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.93
LogP ≤ 58.88
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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Related Compounds

N-(5-iodopentyl)-3-methylthiophene-2-carboxamide
CID 107322386
N-[3-(ethylamino)propyl]-3-methylthiophene-2-carboxamide
CID 43601705
1-(5-ethyloxolan-2-yl)tridecan-1-ol
CID 20670075
N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 119505169
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
(1R)-1-[(2S,5R)-5-[(1S)-1-hydroxypentyl]oxolan-2-yl]pentan-1-ol
CID 101238341
N-(4-azidobutyl)-3-methylthiophene-2-carboxamide
CID 106386478
(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 11533144
3-methyl-N-(oxiran-2-ylmethyl)thiophene-2-carboxamide
CID 102548440
N-(cyclobutylmethyl)-3-methylthiophene-2-carboxamide
CID 94169217
3-methyl-N-(3-methylsulfinylbutyl)thiophene-2-carboxamide
CID 71847384
(2S)-2-[(3-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031782

Frequently Asked Questions

What is the IUPAC name of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide (CID 71680184) is N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2sccc2C)O1.
What is the InChIKey of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide?
The InChIKey is WKJNWHHPUJPTEW-SEVDZJIVSA-N. The full InChI is InChI=1S/C34H61NO4S/c1-3-4-5-6-7-8-9-12-15-18-21-29(36)31-23-24-32(39-31)30(37)22-19-16-13-10-11-14-17-20-26-35-34(38)33-28(2)25-27-40-33/h25,27,29-32,36-37H,3-24,26H2,1-2H3,(H,35,38)/t29-,30-,31-,32-/m1/s1.
What are the key properties of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide?
N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide has a molecular weight of 579.93 g/mol, XLogP of 8.88, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 71680184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).