N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide

C23H25N5O3S — CID 124842019

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide
SMILESCSCC[C@H](NC(=O)CC[C@H]1NC(=O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H25N5O3S/c1-32-14-13-18(21-25-16-9-5-6-10-17(16)26-21)24-20(29)12-11-19-22(30)28(23(31)27-19)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3,(H,24,29)(H,25,26)(H,27,31)/t18-,19+/m0/s1
InChIKeyBLYGUSPBRCQDGS-RBUKOAKNSA-N
MW451.55 g/mol
LogP3.38
Rot. Bonds9

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide (PubChem CID 124842019) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide
PubChem CID124842019
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide
SMILESCSCC[C@H](NC(=O)CC[C@H]1NC(=O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H25N5O3S/c1-32-14-13-18(21-25-16-9-5-6-10-17(16)26-21)24-20(29)12-11-19-22(30)28(23(31)27-19)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3,(H,24,29)(H,25,26)(H,27,31)/t18-,19+/m0/s1
InChIKeyBLYGUSPBRCQDGS-RBUKOAKNSA-N
XLogP3.38
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide
CID 124850212
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 86207036
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 38064904
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 38064910
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide (CID 124842019) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide is CSCC[C@H](NC(=O)CC[C@H]1NC(=O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide?
The InChIKey is BLYGUSPBRCQDGS-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-32-14-13-18(21-25-16-9-5-6-10-17(16)26-21)24-20(29)12-11-19-22(30)28(23(31)27-19)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3,(H,24,29)(H,25,26)(H,27,31)/t18-,19+/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide has a molecular weight of 451.55 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide is sourced from PubChem (CID 124842019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).