N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide

C22H28N4O5S — CID 51556320

IUPACN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCCCCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N4O5S/c1-2-3-9-25(16-8-10-32(30,31)14-16)20(27)13-26-21(28)19(24-22(26)29)11-15-12-23-18-7-5-4-6-17(15)18/h4-7,12,16,19,23H,2-3,8-11,13-14H2,1H3,(H,24,29)/t16-,19+/m1/s1
InChIKeyUXPJSFAMVXPRBW-APWZRJJASA-N
MW460.56 g/mol
LogP1.45
Rot. Bonds8

About N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 51556320) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID51556320
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCCCCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N4O5S/c1-2-3-9-25(16-8-10-32(30,31)14-16)20(27)13-26-21(28)19(24-22(26)29)11-15-12-23-18-7-5-4-6-17(15)18/h4-7,12,16,19,23H,2-3,8-11,13-14H2,1H3,(H,24,29)/t16-,19+/m1/s1
InChIKeyUXPJSFAMVXPRBW-APWZRJJASA-N
XLogP1.45
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 6601813
N,N-di(butan-2-yl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47009783
N-[(2R)-butan-2-yl]-N-[(2S)-butan-2-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556366
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 47003741
N-cyclohexyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 51420730
N-cyclohexyl-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 47003752
2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 2470027
N-cyclohexyl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 51556220
N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135957919
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 7640114
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-(1H-indol-3-yl)butanamide
CID 8890878
N-benzhydryl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 52506914

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide (CID 51556320) is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide is CCCCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is UXPJSFAMVXPRBW-APWZRJJASA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-2-3-9-25(16-8-10-32(30,31)14-16)20(27)13-26-21(28)19(24-22(26)29)11-15-12-23-18-7-5-4-6-17(15)18/h4-7,12,16,19,23H,2-3,8-11,13-14H2,1H3,(H,24,29)/t16-,19+/m1/s1.
What are the key properties of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 51556320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).