N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C28H33N3O7S — CID 59045797

IUPACN-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c3cc4ccccc4o3)C(=O)C2)c1
InChIInChI=1S/C28H33N3O7S/c1-18(2)14-23(30-28(34)26-15-19-8-4-5-12-25(19)38-26)27(33)29-22-11-7-13-31(17-24(22)32)39(35,36)21-10-6-9-20(16-21)37-3/h4-6,8-10,12,15-16,18,22-23H,7,11,13-14,17H2,1-3H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1
InChIKeyFXCSOFFOVMATCR-GOTSBHOMSA-N
MW555.65 g/mol
LogP3.12
Rot. Bonds9

About N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 59045797) has the molecular formula C28H33N3O7S and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID59045797
Molecular FormulaC28H33N3O7S
Molecular Weight555.65 g/mol
Exact Mass555.20
IUPAC NameN-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c3cc4ccccc4o3)C(=O)C2)c1
InChIInChI=1S/C28H33N3O7S/c1-18(2)14-23(30-28(34)26-15-19-8-4-5-12-25(19)38-26)27(33)29-22-11-7-13-31(17-24(22)32)39(35,36)21-10-6-9-20(16-21)37-3/h4-6,8-10,12,15-16,18,22-23H,7,11,13-14,17H2,1-3H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1
InChIKeyFXCSOFFOVMATCR-GOTSBHOMSA-N
XLogP3.12
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 56981089
N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 54506254
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)-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-[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-[(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
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
N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide
CID 69313139
5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 69307981

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 59045797) is N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is COc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c3cc4ccccc4o3)C(=O)C2)c1.
What is the InChIKey of N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is FXCSOFFOVMATCR-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H33N3O7S/c1-18(2)14-23(30-28(34)26-15-19-8-4-5-12-25(19)38-26)27(33)29-22-11-7-13-31(17-24(22)32)39(35,36)21-10-6-9-20(16-21)37-3/h4-6,8-10,12,15-16,18,22-23H,7,11,13-14,17H2,1-3H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).