benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C29H36N2O6S — CID 23385577

IUPACbenzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H36N2O6S/c1-22(2)19-31(38(34,35)26-16-14-25(36-3)15-17-26)20-28(32)27(18-23-10-6-4-7-11-23)30-29(33)37-21-24-12-8-5-9-13-24/h4-17,22,27-28,32H,18-21H2,1-3H3,(H,30,33)
InChIKeyODNJAESPMSUTAB-UHFFFAOYSA-N
MW540.68 g/mol
LogP4.24
Rot. Bonds13

About benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 23385577) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID23385577
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Namebenzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H36N2O6S/c1-22(2)19-31(38(34,35)26-16-14-25(36-3)15-17-26)20-28(32)27(18-23-10-6-4-7-11-23)30-29(33)37-21-24-12-8-5-9-13-24/h4-17,22,27-28,32H,18-21H2,1-3H3,(H,30,33)
InChIKeyODNJAESPMSUTAB-UHFFFAOYSA-N
XLogP4.24
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191
pyridin-2-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508317
benzyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 22889432
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770
(1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 53238692
(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
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59979785
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405
[(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
methyl (2R)-2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]propanoate
CID 25094529

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 23385577) is benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is ODNJAESPMSUTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-22(2)19-31(38(34,35)26-16-14-25(36-3)15-17-26)20-28(32)27(18-23-10-6-4-7-11-23)30-29(33)37-21-24-12-8-5-9-13-24/h4-17,22,27-28,32H,18-21H2,1-3H3,(H,30,33).
What are the key properties of benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 540.68 g/mol, XLogP of 4.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 23385577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).