5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide

C24H29N5O7S — CID 10302053

IUPAC5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C(NC(=O)c1cc2cc(O)ccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2cn(C)cn2)CC1=O
InChIInChI=1S/C24H29N5O7S/c1-14(2)22(27-23(32)20-10-15-9-16(30)6-7-19(15)36-20)24(33)26-17-5-4-8-29(11-18(17)31)37(34,35)21-12-28(3)13-25-21/h6-7,9-10,12-14,17,22,30H,4-5,8,11H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyAMNCSFYQZQQSIA-UHFFFAOYSA-N
MW531.59 g/mol
LogP1.16
Rot. Bonds7

About 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide

5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 10302053) has the molecular formula C24H29N5O7S and a molecular weight of 531.59 g/mol. Its IUPAC name is 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID10302053
Molecular FormulaC24H29N5O7S
Molecular Weight531.59 g/mol
Exact Mass531.18
IUPAC Name5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C(NC(=O)c1cc2cc(O)ccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2cn(C)cn2)CC1=O
InChIInChI=1S/C24H29N5O7S/c1-14(2)22(27-23(32)20-10-15-9-16(30)6-7-19(15)36-20)24(33)26-17-5-4-8-29(11-18(17)31)37(34,35)21-12-28(3)13-25-21/h6-7,9-10,12-14,17,22,30H,4-5,8,11H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyAMNCSFYQZQQSIA-UHFFFAOYSA-N
XLogP1.16
TPSA163.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
CID 10117872
5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045775
5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045843
5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045867
4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid
CID 69329148
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
CID 59073592
N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 90894732
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide
CID 10186667
N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 59045828
N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
CID 59045836
5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045863

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (CID 10302053) is 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C(NC(=O)c1cc2cc(O)ccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2cn(C)cn2)CC1=O.
What is the InChIKey of 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is AMNCSFYQZQQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7S/c1-14(2)22(27-23(32)20-10-15-9-16(30)6-7-19(15)36-20)24(33)26-17-5-4-8-29(11-18(17)31)37(34,35)21-12-28(3)13-25-21/h6-7,9-10,12-14,17,22,30H,4-5,8,11H2,1-3H3,(H,26,33)(H,27,32).
What are the key properties of 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10302053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).