N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide

C26H29N3O6S — CID 139971959

IUPACN-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)C1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C26H29N3O6S/c1-17(2)14-20(28-26(32)23-15-18-8-3-4-10-22(18)35-23)25(31)19-9-7-13-29(16-21(19)30)36(33,34)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)/t19?,20-/m0/s1
InChIKeyDLMAFXMQGBWPSV-ANYOKISRSA-N
MW511.60 g/mol
LogP3.21
Rot. Bonds8

About N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 139971959) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID139971959
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)C1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C26H29N3O6S/c1-17(2)14-20(28-26(32)23-15-18-8-3-4-10-22(18)35-23)25(31)19-9-7-13-29(16-21(19)30)36(33,34)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)/t19?,20-/m0/s1
InChIKeyDLMAFXMQGBWPSV-ANYOKISRSA-N
XLogP3.21
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
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-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 11699807
N-[4-methyl-1-[(7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 21036468
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)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-(1-amino-4-methyl-1-oxopentan-2-yl)furo[3,2-b]pyridine-2-carboxamide;1-pyridin-2-ylsulfonylazepan-3-one
CID 142247575
5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 91249647
N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90919269
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 54302244
N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 59045864

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide (CID 139971959) is N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)C1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is DLMAFXMQGBWPSV-ANYOKISRSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-17(2)14-20(28-26(32)23-15-18-8-3-4-10-22(18)35-23)25(31)19-9-7-13-29(16-21(19)30)36(33,34)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)/t19?,20-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 139971959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).