N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

C27H33N3O8S — CID 59045870

IUPACN-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(NC(=O)[C@@H](CC(C)C)NC(=O)c3ccc4c(c3)OCO4)C(=O)C2)cc1
InChIInChI=1S/C27H33N3O8S/c1-17(2)13-22(29-26(32)18-6-11-24-25(14-18)38-16-37-24)27(33)28-21-5-4-12-30(15-23(21)31)39(34,35)20-9-7-19(36-3)8-10-20/h6-11,14,17,21-22H,4-5,12-13,15-16H2,1-3H3,(H,28,33)(H,29,32)/t21?,22-/m1/s1
InChIKeyQGIKVOOLUZJPIH-FOIFJWKZSA-N
MW559.64 g/mol
LogP2.11
Rot. Bonds9

About N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 59045870) has the molecular formula C27H33N3O8S and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID59045870
Molecular FormulaC27H33N3O8S
Molecular Weight559.64 g/mol
Exact Mass559.20
IUPAC NameN-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(NC(=O)[C@@H](CC(C)C)NC(=O)c3ccc4c(c3)OCO4)C(=O)C2)cc1
InChIInChI=1S/C27H33N3O8S/c1-17(2)13-22(29-26(32)18-6-11-24-25(14-18)38-16-37-24)27(33)28-21-5-4-12-30(15-23(21)31)39(34,35)20-9-7-19(36-3)8-10-20/h6-11,14,17,21-22H,4-5,12-13,15-16H2,1-3H3,(H,28,33)(H,29,32)/t21?,22-/m1/s1
InChIKeyQGIKVOOLUZJPIH-FOIFJWKZSA-N
XLogP2.11
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10230865
N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10302614
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-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045797
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-[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-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 59045811
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 59045870) is N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(NC(=O)[C@@H](CC(C)C)NC(=O)c3ccc4c(c3)OCO4)C(=O)C2)cc1.
What is the InChIKey of N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QGIKVOOLUZJPIH-FOIFJWKZSA-N. The full InChI is InChI=1S/C27H33N3O8S/c1-17(2)13-22(29-26(32)18-6-11-24-25(14-18)38-16-37-24)27(33)28-21-5-4-12-30(15-23(21)31)39(34,35)20-9-7-19(36-3)8-10-20/h6-11,14,17,21-22H,4-5,12-13,15-16H2,1-3H3,(H,28,33)(H,29,32)/t21?,22-/m1/s1.
What are the key properties of N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 59045870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).