N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide

C27H31N3O3 — CID 118957698

IUPACN-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CC(C(=O)N[C@@H](C)C2CCC2)N2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1
InChIInChI=1S/C27H31N3O3/c1-17-7-5-8-19(15-17)16-23(24(31)28-18(2)20-10-6-11-20)30-25(32)27(29-26(30)33)14-13-21-9-3-4-12-22(21)27/h3-5,7-9,12,15,18,20,23H,6,10-11,13-14,16H2,1-2H3,(H,28,31)(H,29,33)/t18-,23?,27-/m0/s1
InChIKeyGKKYPEXEMITUIO-NZIOIMPVSA-N
MW445.56 g/mol
LogP3.60
Rot. Bonds6

About N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide

N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide (PubChem CID 118957698) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide
PubChem CID118957698
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CC(C(=O)N[C@@H](C)C2CCC2)N2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1
InChIInChI=1S/C27H31N3O3/c1-17-7-5-8-19(15-17)16-23(24(31)28-18(2)20-10-6-11-20)30-25(32)27(29-26(30)33)14-13-21-9-3-4-12-22(21)27/h3-5,7-9,12,15,18,20,23H,6,10-11,13-14,16H2,1-2H3,(H,28,31)(H,29,33)/t18-,23?,27-/m0/s1
InChIKeyGKKYPEXEMITUIO-NZIOIMPVSA-N
XLogP3.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclopropylethyl)-2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetamide
CID 51202201
(3R)-3-cyclobutyl-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide
CID 140734053
(2S)-N-(3-chlorophenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]propanamide
CID 7916507
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4810168
2-[4-(4-chloro-1H-indol-3-yl)-2,5-dioxoimidazolidin-1-yl]-N-[(1S)-1-cyclobutylethyl]-3-phenylpropanamide
CID 118962204
N-cyclopentyl-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
CID 4010714
(3S)-3-cyclopropyl-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]butanamide
CID 140734054
N-(2-amino-1-cyclohexylethyl)-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide;hydrochloride
CID 119590819
N-cyclooctyl-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 2680847
(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid
CID 119238616
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide
CID 124735062
N-[(1R)-1-cyano-2-methylpropyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 95320994

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide (CID 118957698) is N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide is Cc1cccc(CC(C(=O)N[C@@H](C)C2CCC2)N2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1.
What is the InChIKey of N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide?
The InChIKey is GKKYPEXEMITUIO-NZIOIMPVSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17-7-5-8-19(15-17)16-23(24(31)28-18(2)20-10-6-11-20)30-25(32)27(29-26(30)33)14-13-21-9-3-4-12-22(21)27/h3-5,7-9,12,15,18,20,23H,6,10-11,13-14,16H2,1-2H3,(H,28,31)(H,29,33)/t18-,23?,27-/m0/s1.
What are the key properties of N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide?
N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 445.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 118957698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).