1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide

C25H38N4O5S — CID 40872404

IUPAC1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C25H38N4O5S/c1-4-18(3)22(27-35(33,34)21-7-5-17(2)6-8-21)25(32)29-15-11-20(12-16-29)24(31)28-13-9-19(10-14-28)23(26)30/h5-8,18-20,22,27H,4,9-16H2,1-3H3,(H2,26,30)/t18-,22-/m0/s1
InChIKeyFFYMBAHMSYIJOC-AVRDEDQJSA-N
MW506.67 g/mol
LogP1.65
Rot. Bonds8

About 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide

1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide (PubChem CID 40872404) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
PubChem CID40872404
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC Name1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C25H38N4O5S/c1-4-18(3)22(27-35(33,34)21-7-5-17(2)6-8-21)25(32)29-15-11-20(12-16-29)24(31)28-13-9-19(10-14-28)23(26)30/h5-8,18-20,22,27H,4,9-16H2,1-3H3,(H2,26,30)/t18-,22-/m0/s1
InChIKeyFFYMBAHMSYIJOC-AVRDEDQJSA-N
XLogP1.65
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 40872640
N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
CID 75064004
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
(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate
CID 4206454
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 664628
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide
CID 3989037
4-methyl-N-[(2S,3R)-3-methyl-1,4-dioxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 58703519
4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide (CID 40872404) is 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1.
What is the InChIKey of 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is FFYMBAHMSYIJOC-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-4-18(3)22(27-35(33,34)21-7-5-17(2)6-8-21)25(32)29-15-11-20(12-16-29)24(31)28-13-9-19(10-14-28)23(26)30/h5-8,18-20,22,27H,4,9-16H2,1-3H3,(H2,26,30)/t18-,22-/m0/s1.
What are the key properties of 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide?
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 40872404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).