N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide

C28H40N2O7S — CID 75986261

IUPACN-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)C(C)OC2CCOC2)cc1
InChIInChI=1S/C28H40N2O7S/c1-20(2)17-30(38(33,34)25-12-10-23(35-4)11-13-25)18-27(31)26(16-22-8-6-5-7-9-22)29-28(32)21(3)37-24-14-15-36-19-24/h5-13,20-21,24,26-27,31H,14-19H2,1-4H3,(H,29,32)
InChIKeyHPMSRUUEVXIXEH-UHFFFAOYSA-N
MW548.70 g/mol
LogP2.62
Rot. Bonds14

About N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide

N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide (PubChem CID 75986261) has the molecular formula C28H40N2O7S and a molecular weight of 548.70 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
PubChem CID75986261
Molecular FormulaC28H40N2O7S
Molecular Weight548.70 g/mol
Exact Mass548.26
IUPAC NameN-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)C(C)OC2CCOC2)cc1
InChIInChI=1S/C28H40N2O7S/c1-20(2)17-30(38(33,34)25-12-10-23(35-4)11-13-25)18-27(31)26(16-22-8-6-5-7-9-22)29-28(32)21(3)37-24-14-15-36-19-24/h5-13,20-21,24,26-27,31H,14-19H2,1-4H3,(H,29,32)
InChIKeyHPMSRUUEVXIXEH-UHFFFAOYSA-N
XLogP2.62
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide
CID 53237999
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-(oxolan-3-yloxy)benzamide
CID 75986029
(4,4-dioxo-1,7,4-dioxathiecan-9-yl) N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023943
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepin-4-yl N-[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 45102438
[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(4-butoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 70930685
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide?
The IUPAC name of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide (CID 75986261) is N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide.
What is the SMILES notation for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide?
The canonical SMILES for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide is COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)C(C)OC2CCOC2)cc1.
What is the InChIKey of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide?
The InChIKey is HPMSRUUEVXIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O7S/c1-20(2)17-30(38(33,34)25-12-10-23(35-4)11-13-25)18-27(31)26(16-22-8-6-5-7-9-22)29-28(32)21(3)37-24-14-15-36-19-24/h5-13,20-21,24,26-27,31H,14-19H2,1-4H3,(H,29,32).
What are the key properties of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide?
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide has a molecular weight of 548.70 g/mol, XLogP of 2.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide is sourced from PubChem (CID 75986261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).