(5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

C22H22N8O4 — CID 40794707

IUPAC(5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1=O
InChIInChI=1S/C22H22N8O4/c1-22(15-5-4-6-16(10-15)30-13-24-26-27-30)20(33)29(21(34)25-22)12-18(31)14-9-17(23-11-14)19(32)28-7-2-3-8-28/h4-6,9-11,13,23H,2-3,7-8,12H2,1H3,(H,25,34)/t22-/m0/s1
InChIKeyKMRJZEVMHHYLEO-QFIPXVFZSA-N
MW462.47 g/mol
LogP0.88
Rot. Bonds6

About (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

(5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 40794707) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
PubChem CID40794707
Molecular FormulaC22H22N8O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name(5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1=O
InChIInChI=1S/C22H22N8O4/c1-22(15-5-4-6-16(10-15)30-13-24-26-27-30)20(33)29(21(34)25-22)12-18(31)14-9-17(23-11-14)19(32)28-7-2-3-8-28/h4-6,9-11,13,23H,2-3,7-8,12H2,1H3,(H,25,34)/t22-/m0/s1
InChIKeyKMRJZEVMHHYLEO-QFIPXVFZSA-N
XLogP0.88
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]imidazolidine-2,4-dione
CID 41074540
2-methyl-N-[4-[2-[4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetyl]phenyl]propanamide
CID 42920903
(5S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 41320331
(5R)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 41320332
(5S)-3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 41048098
(5R)-3-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 41196473
(5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 40855979
(5R)-5-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 41132317
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide
CID 41045837
N-benzyl-N-(2-methoxyethyl)-2-[(4S)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide
CID 41272661
3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43034189
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]-N-propylacetamide
CID 25478375

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione (CID 40794707) is (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione is C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1=O.
What is the InChIKey of (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?
The InChIKey is KMRJZEVMHHYLEO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N8O4/c1-22(15-5-4-6-16(10-15)30-13-24-26-27-30)20(33)29(21(34)25-22)12-18(31)14-9-17(23-11-14)19(32)28-7-2-3-8-28/h4-6,9-11,13,23H,2-3,7-8,12H2,1H3,(H,25,34)/t22-/m0/s1.
What are the key properties of (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?
(5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 462.47 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 40794707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).