N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen

C29H40N4O5S — CID 165122029

IUPACN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)N3CC4(COC4)C3)cccc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H34N4O5S.3H2/c1-28(2,3)32-39(36,37)25-14-8-11-21-22(25)12-7-13-23(21)30-26(34)24(15-20-9-5-4-6-10-20)31-27(35)33-16-29(17-33)18-38-19-29;;;/h4-14,24,32H,15-19H2,1-3H3,(H,30,34)(H,31,35);3*1H/t24-;;;/m0.../s1
InChIKeyGOEZKZSMZHHSMY-VRMKZKMYSA-N
MW556.73 g/mol
LogP4.25
Rot. Bonds7

About N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen

N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen (PubChem CID 165122029) has the molecular formula C29H40N4O5S and a molecular weight of 556.73 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen
PubChem CID165122029
Molecular FormulaC29H40N4O5S
Molecular Weight556.73 g/mol
Exact Mass556.27
IUPAC NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen
SMILESCC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)N3CC4(COC4)C3)cccc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H34N4O5S.3H2/c1-28(2,3)32-39(36,37)25-14-8-11-21-22(25)12-7-13-23(21)30-26(34)24(15-20-9-5-4-6-10-20)31-27(35)33-16-29(17-33)18-38-19-29;;;/h4-14,24,32H,15-19H2,1-3H3,(H,30,34)(H,31,35);3*1H/t24-;;;/m0.../s1
InChIKeyGOEZKZSMZHHSMY-VRMKZKMYSA-N
XLogP4.25
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.73
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen with MolForge

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Related Compounds

N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
CID 165122303
N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
CID 142474804
N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]benzamide
CID 146503438
N-[(2R)-1-oxo-3-phenyl-1-[[5-(propan-2-ylsulfamoyl)naphthalen-1-yl]amino]propan-2-yl]benzamide
CID 27209357
benzyl N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3440352
N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 161378149
N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 146544810
N-(1-anilino-1-oxo-3-phenylpropan-2-yl)-3-(tert-butylsulfamoyl)-4-fluorobenzamide
CID 146147261
1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079995
N-[(2R)-1-(2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiomorpholine-4-carboxamide
CID 95395467
5-[(1-acetylpiperidin-4-yl)amino]-N-benzylnaphthalene-1-sulfonamide;dihydrochloride
CID 164617854
benzyl N-[1-oxo-1-[[5-(propylsulfamoyl)naphthalen-1-yl]amino]propan-2-yl]carbamate
CID 4076357

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen (CID 165122029) is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen is CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)N3CC4(COC4)C3)cccc12.[H][H].[H][H].[H][H].
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen?
The InChIKey is GOEZKZSMZHHSMY-VRMKZKMYSA-N. The full InChI is InChI=1S/C29H34N4O5S.3H2/c1-28(2,3)32-39(36,37)25-14-8-11-21-22(25)12-7-13-23(21)30-26(34)24(15-20-9-5-4-6-10-20)31-27(35)33-16-29(17-33)18-38-19-29;;;/h4-14,24,32H,15-19H2,1-3H3,(H,30,34)(H,31,35);3*1H/t24-;;;/m0.../s1.
What are the key properties of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen?
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen has a molecular weight of 556.73 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 165122029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).