N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

C26H36N2O8S2 — CID 22142349

IUPACN-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)CS(C)(=O)=O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H36N2O8S2/c1-18(2)14-28(38(33,34)21-10-11-24-25(13-21)36-17-35-24)15-23(29)22(12-20-8-6-5-7-9-20)27-26(30)19(3)16-37(4,31)32/h5-11,13,18-19,22-23,29H,12,14-17H2,1-4H3,(H,27,30)
InChIKeySDFJNYIYKCTSJD-UHFFFAOYSA-N
MW568.71 g/mol
LogP1.83
Rot. Bonds13

About N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (PubChem CID 22142349) has the molecular formula C26H36N2O8S2 and a molecular weight of 568.71 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
PubChem CID22142349
Molecular FormulaC26H36N2O8S2
Molecular Weight568.71 g/mol
Exact Mass568.19
IUPAC NameN-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)CS(C)(=O)=O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H36N2O8S2/c1-18(2)14-28(38(33,34)21-10-11-24-25(13-21)36-17-35-24)15-23(29)22(12-20-8-6-5-7-9-20)27-26(30)19(3)16-37(4,31)32/h5-11,13,18-19,22-23,29H,12,14-17H2,1-4H3,(H,27,30)
InChIKeySDFJNYIYKCTSJD-UHFFFAOYSA-N
XLogP1.83
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide
CID 21335439
(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide
CID 54550060
4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 20723648
(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide;hydrochloride
CID 162307639
(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride
CID 161327142
tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 152961511
tert-butyl N-[(2R)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 54367286
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
CID 69010308
(2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 59886309
CID 59973460
CID 59973460
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 18537552
(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
CID 11767221

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (CID 22142349) is N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The canonical SMILES for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)CS(C)(=O)=O)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The InChIKey is SDFJNYIYKCTSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O8S2/c1-18(2)14-28(38(33,34)21-10-11-24-25(13-21)36-17-35-24)15-23(29)22(12-20-8-6-5-7-9-20)27-26(30)19(3)16-37(4,31)32/h5-11,13,18-19,22-23,29H,12,14-17H2,1-4H3,(H,27,30).
What are the key properties of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 568.71 g/mol, XLogP of 1.83, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 22142349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).