benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H33N3O5S — CID 3440352

IUPACbenzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)NC(C)(C)C)cccc12
InChIInChI=1S/C27H33N3O5S/c1-18(2)24(29-26(32)35-17-19-11-7-6-8-12-19)25(31)28-22-15-9-14-21-20(22)13-10-16-23(21)36(33,34)30-27(3,4)5/h6-16,18,24,30H,17H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyRQXXVXAFORFAHI-UHFFFAOYSA-N
MW511.64 g/mol
LogP4.81
Rot. Bonds8

About benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 3440352) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID3440352
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Namebenzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)NC(C)(C)C)cccc12
InChIInChI=1S/C27H33N3O5S/c1-18(2)24(29-26(32)35-17-19-11-7-6-8-12-19)25(31)28-22-15-9-14-21-20(22)13-10-16-23(21)36(33,34)30-27(3,4)5/h6-16,18,24,30H,17H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyRQXXVXAFORFAHI-UHFFFAOYSA-N
XLogP4.81
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl N-[1-oxo-1-[[5-(propylsulfamoyl)naphthalen-1-yl]amino]propan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
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(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
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benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 16573616
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 3440352) is benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)NC(C)(C)C)cccc12.
What is the InChIKey of benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RQXXVXAFORFAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-18(2)24(29-26(32)35-17-19-11-7-6-8-12-19)25(31)28-22-15-9-14-21-20(22)13-10-16-23(21)36(33,34)30-27(3,4)5/h6-16,18,24,30H,17H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 511.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 3440352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).