(2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C31H36FN3O7S — CID 125062371

IUPAC(2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H36FN3O7S/c1-21(30(37)33-31(2,3)4)34(19-22-7-6-8-25(17-22)40-5)29(36)20-35(24-11-9-23(32)10-12-24)43(38,39)26-13-14-27-28(18-26)42-16-15-41-27/h6-14,17-18,21H,15-16,19-20H2,1-5H3,(H,33,37)/t21-/m1/s1
InChIKeyZWCBFQGCUVIJNW-OAQYLSRUSA-N
MW613.71 g/mol
LogP4.13
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125062371) has the molecular formula C31H36FN3O7S and a molecular weight of 613.71 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID125062371
Molecular FormulaC31H36FN3O7S
Molecular Weight613.71 g/mol
Exact Mass613.23
IUPAC Name(2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H36FN3O7S/c1-21(30(37)33-31(2,3)4)34(19-22-7-6-8-25(17-22)40-5)29(36)20-35(24-11-9-23(32)10-12-24)43(38,39)26-13-14-27-28(18-26)42-16-15-41-27/h6-14,17-18,21H,15-16,19-20H2,1-5H3,(H,33,37)/t21-/m1/s1
InChIKeyZWCBFQGCUVIJNW-OAQYLSRUSA-N
XLogP4.13
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide with MolForge

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Related Compounds

(2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713563
N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750067
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide
CID 132757586
N-tert-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132743109
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746399
(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125061221
(2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526740
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061494
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132749753
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125059513
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132747490
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide
CID 132691073

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 125062371) is (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is ZWCBFQGCUVIJNW-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36FN3O7S/c1-21(30(37)33-31(2,3)4)34(19-22-7-6-8-25(17-22)40-5)29(36)20-35(24-11-9-23(32)10-12-24)43(38,39)26-13-14-27-28(18-26)42-16-15-41-27/h6-14,17-18,21H,15-16,19-20H2,1-5H3,(H,33,37)/t21-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 613.71 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125062371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).