N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide

C17H23N5O6S — CID 27209741

IUPACN-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide
SMILESC[C@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@@H](C)CO
InChIInChI=1S/C17H23N5O6S/c1-10(7-23)18-15(25)6-21-14-4-3-12(22(27)28)5-13(14)20-17(21)29-9-16(26)19-11(2)8-24/h3-5,10-11,23-24H,6-9H2,1-2H3,(H,18,25)(H,19,26)/t10-,11+/m0/s1
InChIKeyWMQAUZBLCVGRRV-WDEREUQCSA-N
MW425.47 g/mol
LogP0.03
Rot. Bonds10

About N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide

N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide (PubChem CID 27209741) has the molecular formula C17H23N5O6S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide
PubChem CID27209741
Molecular FormulaC17H23N5O6S
Molecular Weight425.47 g/mol
Exact Mass425.14
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide
SMILESC[C@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@@H](C)CO
InChIInChI=1S/C17H23N5O6S/c1-10(7-23)18-15(25)6-21-14-4-3-12(22(27)28)5-13(14)20-17(21)29-9-16(26)19-11(2)8-24/h3-5,10-11,23-24H,6-9H2,1-2H3,(H,18,25)(H,19,26)/t10-,11+/m0/s1
InChIKeyWMQAUZBLCVGRRV-WDEREUQCSA-N
XLogP0.03
TPSA159.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 7247405
N-butan-2-yl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3908701
2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
CID 11653075
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 78857377
tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
CID 140526436
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
CID 29180122
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
N-[(2S)-butan-2-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171399
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 98415719

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide (CID 27209741) is N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide is C[C@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@@H](C)CO.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide?
The InChIKey is WMQAUZBLCVGRRV-WDEREUQCSA-N. The full InChI is InChI=1S/C17H23N5O6S/c1-10(7-23)18-15(25)6-21-14-4-3-12(22(27)28)5-13(14)20-17(21)29-9-16(26)19-11(2)8-24/h3-5,10-11,23-24H,6-9H2,1-2H3,(H,18,25)(H,19,26)/t10-,11+/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide?
N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide has a molecular weight of 425.47 g/mol, XLogP of 0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide is sourced from PubChem (CID 27209741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).