benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C26H31N3O5S — CID 27235731

IUPACbenzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H](C)CC)cccc12
InChIInChI=1S/C26H31N3O5S/c1-4-18(3)24(29-26(31)34-17-19-11-7-6-8-12-19)25(30)28-22-15-9-14-21-20(22)13-10-16-23(21)35(32,33)27-5-2/h6-16,18,24,27H,4-5,17H2,1-3H3,(H,28,30)(H,29,31)/t18-,24+/m1/s1
InChIKeyAFUUCDDJNJHBCD-KOSHJBKYSA-N
MW497.62 g/mol
LogP4.42
Rot. Bonds10

About benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 27235731) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID27235731
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Namebenzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H](C)CC)cccc12
InChIInChI=1S/C26H31N3O5S/c1-4-18(3)24(29-26(31)34-17-19-11-7-6-8-12-19)25(30)28-22-15-9-14-21-20(22)13-10-16-23(21)35(32,33)27-5-2/h6-16,18,24,27H,4-5,17H2,1-3H3,(H,28,30)(H,29,31)/t18-,24+/m1/s1
InChIKeyAFUUCDDJNJHBCD-KOSHJBKYSA-N
XLogP4.42
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2R,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 27235732
benzyl N-[1-oxo-1-[[5-(propylsulfamoyl)naphthalen-1-yl]amino]propan-2-yl]carbamate
CID 4076357
benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3440352
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 27235731) is benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H](C)CC)cccc12.
What is the InChIKey of benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is AFUUCDDJNJHBCD-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-4-18(3)24(29-26(31)34-17-19-11-7-6-8-12-19)25(30)28-22-15-9-14-21-20(22)13-10-16-23(21)35(32,33)27-5-2/h6-16,18,24,27H,4-5,17H2,1-3H3,(H,28,30)(H,29,31)/t18-,24+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 497.62 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-[[5-(ethylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 27235731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).