[(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium

C18H22N5O5+ — CID 59093842

IUPAC[(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
SMILESC[C@@H](CNC(=O)CN1C(=O)N[C@@H](CCc2nc3ccccc3[nH]2)C1=O)C(=O)[OH2+]
InChIInChI=1S/C18H21N5O5/c1-10(17(26)27)8-19-15(24)9-23-16(25)13(22-18(23)28)6-7-14-20-11-4-2-3-5-12(11)21-14/h2-5,10,13H,6-9H2,1H3,(H,19,24)(H,20,21)(H,22,28)(H,26,27)/p+1/t10-,13-/m0/s1
InChIKeyUQPWDGBRUIHAHY-GWCFXTLKSA-O
MW388.40 g/mol
LogP-0.58
Rot. Bonds8

About [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium

[(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium (PubChem CID 59093842) has the molecular formula C18H22N5O5+ and a molecular weight of 388.40 g/mol. Its IUPAC name is [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium.

Molecular Properties

Compound Name[(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
PubChem CID59093842
Molecular FormulaC18H22N5O5+
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC Name[(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
SMILESC[C@@H](CNC(=O)CN1C(=O)N[C@@H](CCc2nc3ccccc3[nH]2)C1=O)C(=O)[OH2+]
InChIInChI=1S/C18H21N5O5/c1-10(17(26)27)8-19-15(24)9-23-16(25)13(22-18(23)28)6-7-14-20-11-4-2-3-5-12(11)21-14/h2-5,10,13H,6-9H2,1H3,(H,19,24)(H,20,21)(H,22,28)(H,26,27)/p+1/t10-,13-/m0/s1
InChIKeyUQPWDGBRUIHAHY-GWCFXTLKSA-O
XLogP-0.58
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75488771
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83031876
2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-ethylacetamide
CID 2598023
N-(1H-benzimidazol-2-ylmethyl)-2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
CID 71828246
N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124862993
N-(1H-benzimidazol-2-ylmethyl)-3-[1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75357193
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 35955679
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 86207018
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 36806139
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 55909912
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The IUPAC name of [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium (CID 59093842) is [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium.
What is the SMILES notation for [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The canonical SMILES for [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium is C[C@@H](CNC(=O)CN1C(=O)N[C@@H](CCc2nc3ccccc3[nH]2)C1=O)C(=O)[OH2+].
What is the InChIKey of [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The InChIKey is UQPWDGBRUIHAHY-GWCFXTLKSA-O. The full InChI is InChI=1S/C18H21N5O5/c1-10(17(26)27)8-19-15(24)9-23-16(25)13(22-18(23)28)6-7-14-20-11-4-2-3-5-12(11)21-14/h2-5,10,13H,6-9H2,1H3,(H,19,24)(H,20,21)(H,22,28)(H,26,27)/p+1/t10-,13-/m0/s1.
What are the key properties of [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
[(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium has a molecular weight of 388.40 g/mol, XLogP of -0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium is sourced from PubChem (CID 59093842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).