N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide

C29H37N5O4S — CID 165122303

IUPACN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)CC1
InChIInChI=1S/C29H37N5O4S/c1-29(2,3)32-39(37,38)26-15-9-12-22-23(26)13-8-14-24(22)30-27(35)25(20-21-10-6-5-7-11-21)31-28(36)34-18-16-33(4)17-19-34/h5-15,25,32H,16-20H2,1-4H3,(H,30,35)(H,31,36)/t25-/m0/s1
InChIKeyVMUBNCDPXYWOAN-VWLOTQADSA-N
MW551.71 g/mol
LogP3.42
Rot. Bonds7

About N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide

N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 165122303) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID165122303
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC NameN-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)CC1
InChIInChI=1S/C29H37N5O4S/c1-29(2,3)32-39(37,38)26-15-9-12-22-23(26)13-8-14-24(22)30-27(35)25(20-21-10-6-5-7-11-21)31-28(36)34-18-16-33(4)17-19-34/h5-15,25,32H,16-20H2,1-4H3,(H,30,35)(H,31,36)/t25-/m0/s1
InChIKeyVMUBNCDPXYWOAN-VWLOTQADSA-N
XLogP3.42
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(2R)-1-(2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiomorpholine-4-carboxamide
CID 95395467
4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
CID 10348912
(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 99967641
5-[(1-acetylpiperidin-4-yl)amino]-N-benzylnaphthalene-1-sulfonamide;dihydrochloride
CID 164617854
N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 146544810
4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyrimidin-2-ylpent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
CID 155522309

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]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide (CID 165122303) is N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)CC1.
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is VMUBNCDPXYWOAN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-29(2,3)32-39(37,38)26-15-9-12-22-23(26)13-8-14-24(22)30-27(35)25(20-21-10-6-5-7-11-21)31-28(36)34-18-16-33(4)17-19-34/h5-15,25,32H,16-20H2,1-4H3,(H,30,35)(H,31,36)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide?
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 551.71 g/mol, XLogP of 3.42, 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]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 165122303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).