N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide

C31H44N4O5S — CID 75064004

IUPACN-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NC(C(=O)Nc2ccc(C)cc2)C(C)C)CC1
InChIInChI=1S/C31H44N4O5S/c1-7-23(6)28(34-41(39,40)26-14-10-22(5)11-15-26)31(38)35-18-16-24(17-19-35)29(36)33-27(20(2)3)30(37)32-25-12-8-21(4)9-13-25/h8-15,20,23-24,27-28,34H,7,16-19H2,1-6H3,(H,32,37)(H,33,36)
InChIKeyMBTPEFVEPUNIBR-UHFFFAOYSA-N
MW584.78 g/mol
LogP4.01
Rot. Bonds11

About N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide

N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide (PubChem CID 75064004) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
PubChem CID75064004
Molecular FormulaC31H44N4O5S
Molecular Weight584.78 g/mol
Exact Mass584.30
IUPAC NameN-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NC(C(=O)Nc2ccc(C)cc2)C(C)C)CC1
InChIInChI=1S/C31H44N4O5S/c1-7-23(6)28(34-41(39,40)26-14-10-22(5)11-15-26)31(38)35-18-16-24(17-19-35)29(36)33-27(20(2)3)30(37)32-25-12-8-21(4)9-13-25/h8-15,20,23-24,27-28,34H,7,16-19H2,1-6H3,(H,32,37)(H,33,36)
InChIKeyMBTPEFVEPUNIBR-UHFFFAOYSA-N
XLogP4.01
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 664628
(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
(2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 40872640
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 40872404
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate
CID 4206454
N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92509088
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 11963708
N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92508633

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide (CID 75064004) is N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide is CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NC(C(=O)Nc2ccc(C)cc2)C(C)C)CC1.
What is the InChIKey of N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide?
The InChIKey is MBTPEFVEPUNIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5S/c1-7-23(6)28(34-41(39,40)26-14-10-22(5)11-15-26)31(38)35-18-16-24(17-19-35)29(36)33-27(20(2)3)30(37)32-25-12-8-21(4)9-13-25/h8-15,20,23-24,27-28,34H,7,16-19H2,1-6H3,(H,32,37)(H,33,36).
What are the key properties of N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide?
N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide has a molecular weight of 584.78 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 75064004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).