(2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride

C27H48ClNO6S — CID 172865516

IUPAC(2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride
SMILESCOCCCOc1cc(CCCCCC[C@@H](C)C(=O)NCCCS(=O)(=O)C(C)(C)C)ccc1OC.Cl
InChIInChI=1S/C27H47NO6S.ClH/c1-22(26(29)28-17-11-20-35(30,31)27(2,3)4)13-9-7-8-10-14-23-15-16-24(33-6)25(21-23)34-19-12-18-32-5;/h15-16,21-22H,7-14,17-20H2,1-6H3,(H,28,29);1H/t22-;/m1./s1
InChIKeyZXXNLWPJYUQUKR-VZYDHVRKSA-N
MW550.20 g/mol
LogP5.38
Rot. Bonds18

About (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride

(2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride (PubChem CID 172865516) has the molecular formula C27H48ClNO6S and a molecular weight of 550.20 g/mol. Its IUPAC name is (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride
PubChem CID172865516
Molecular FormulaC27H48ClNO6S
Molecular Weight550.20 g/mol
Exact Mass549.29
IUPAC Name(2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride
SMILESCOCCCOc1cc(CCCCCC[C@@H](C)C(=O)NCCCS(=O)(=O)C(C)(C)C)ccc1OC.Cl
InChIInChI=1S/C27H47NO6S.ClH/c1-22(26(29)28-17-11-20-35(30,31)27(2,3)4)13-9-7-8-10-14-23-15-16-24(33-6)25(21-23)34-19-12-18-32-5;/h15-16,21-22H,7-14,17-20H2,1-6H3,(H,28,29);1H/t22-;/m1./s1
InChIKeyZXXNLWPJYUQUKR-VZYDHVRKSA-N
XLogP5.38
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.20
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-acetamidoethyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide
CID 154511678
(2R)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;dihydrochloride
CID 172818936
8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide
CID 141057465
N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide
CID 91519200
N-(2-formamido-2-methylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide
CID 91195500
4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butan-2-amine
CID 118279248
(2R)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyl-2-propyloctanamide
CID 141057475
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyethyl)urea
CID 48559736
5-amino-4-hydroxy-N-(3-hydroxypropyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 74071191
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
CID 123390795
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride?
The IUPAC name of (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride (CID 172865516) is (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride.
What is the SMILES notation for (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride?
The canonical SMILES for (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride is COCCCOc1cc(CCCCCC[C@@H](C)C(=O)NCCCS(=O)(=O)C(C)(C)C)ccc1OC.Cl.
What is the InChIKey of (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride?
The InChIKey is ZXXNLWPJYUQUKR-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H47NO6S.ClH/c1-22(26(29)28-17-11-20-35(30,31)27(2,3)4)13-9-7-8-10-14-23-15-16-24(33-6)25(21-23)34-19-12-18-32-5;/h15-16,21-22H,7-14,17-20H2,1-6H3,(H,28,29);1H/t22-;/m1./s1.
What are the key properties of (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride?
(2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride has a molecular weight of 550.20 g/mol, XLogP of 5.38, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride is sourced from PubChem (CID 172865516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).