N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide

C28H36N2O4 — CID 146398361

IUPACN-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide
SMILESC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCCOc1ccc(-c2ccc(C=O)cc2)cc1)C(C)(C)C
InChIInChI=1S/C28H36N2O4/c1-20-7-5-17-30(20)27(33)26(28(2,3)4)29-25(32)8-6-18-34-24-15-13-23(14-16-24)22-11-9-21(19-31)10-12-22/h9-16,19-20,26H,5-8,17-18H2,1-4H3,(H,29,32)/t20-,26-/m1/s1
InChIKeyACLCFDJZIZQXDD-FQRUVTKNSA-N
MW464.61 g/mol
LogP4.87
Rot. Bonds9

About N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide

N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide (PubChem CID 146398361) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide
PubChem CID146398361
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC NameN-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide
SMILESC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCCOc1ccc(-c2ccc(C=O)cc2)cc1)C(C)(C)C
InChIInChI=1S/C28H36N2O4/c1-20-7-5-17-30(20)27(33)26(28(2,3)4)29-25(32)8-6-18-34-24-15-13-23(14-16-24)22-11-9-21(19-31)10-12-22/h9-16,19-20,26H,5-8,17-18H2,1-4H3,(H,29,32)/t20-,26-/m1/s1
InChIKeyACLCFDJZIZQXDD-FQRUVTKNSA-N
XLogP4.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 170412054
7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
CID 166823528
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 176699952
ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one
CID 163226216
[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18354764
N-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-methyldec-9-ynamide
CID 167519604
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene
CID 144768326
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide
CID 142307751
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
4-[2-(2-methylpiperidin-1-yl)ethoxy]benzaldehyde
CID 6504237

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide (CID 146398361) is N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide is C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCCOc1ccc(-c2ccc(C=O)cc2)cc1)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide?
The InChIKey is ACLCFDJZIZQXDD-FQRUVTKNSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-20-7-5-17-30(20)27(33)26(28(2,3)4)29-25(32)8-6-18-34-24-15-13-23(14-16-24)22-11-9-21(19-31)10-12-22/h9-16,19-20,26H,5-8,17-18H2,1-4H3,(H,29,32)/t20-,26-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide?
N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide has a molecular weight of 464.61 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide is sourced from PubChem (CID 146398361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).