3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide

C22H28N6O3 — CID 91639366

IUPAC3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C22H28N6O3/c29-19(25-21-24-18(26-27-21)12-10-15-6-4-5-7-15)13-11-17-20(30)28(22(31)23-17)14-16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2,(H,23,31)(H2,24,25,26,27,29)/t17-/m0/s1
InChIKeyQPCWDUPIMLKRGK-KRWDZBQOSA-N
MW424.51 g/mol
LogP2.77
Rot. Bonds9

About 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide

3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 91639366) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID91639366
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C22H28N6O3/c29-19(25-21-24-18(26-27-21)12-10-15-6-4-5-7-15)13-11-17-20(30)28(22(31)23-17)14-16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2,(H,23,31)(H2,24,25,26,27,29)/t17-/m0/s1
InChIKeyQPCWDUPIMLKRGK-KRWDZBQOSA-N
XLogP2.77
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 91639366) is 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide is O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1n[nH]c(CCC2CCCC2)n1.
What is the InChIKey of 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is QPCWDUPIMLKRGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N6O3/c29-19(25-21-24-18(26-27-21)12-10-15-6-4-5-7-15)13-11-17-20(30)28(22(31)23-17)14-16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2,(H,23,31)(H2,24,25,26,27,29)/t17-/m0/s1.
What are the key properties of 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide?
3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 424.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 91639366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).