3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid

C27H37N3O5S — CID 156782465

IUPAC3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid
SMILESCC1CC(C)CN(c2ccc(C(CC(=O)O)C(C)C)cc2NC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C27H37N3O5S/c1-17(2)23(14-26(31)32)20-6-11-25(30-15-18(3)12-19(4)16-30)24(13-20)29-27(33)28-21-7-9-22(10-8-21)36(5,34)35/h6-11,13,17-19,23H,12,14-16H2,1-5H3,(H,31,32)(H2,28,29,33)
InChIKeyUKLBWIODSPZMAH-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.43
Rot. Bonds8

About 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid

3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid (PubChem CID 156782465) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid
PubChem CID156782465
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Name3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid
SMILESCC1CC(C)CN(c2ccc(C(CC(=O)O)C(C)C)cc2NC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C27H37N3O5S/c1-17(2)23(14-26(31)32)20-6-11-25(30-15-18(3)12-19(4)16-30)24(13-20)29-27(33)28-21-7-9-22(10-8-21)36(5,34)35/h6-11,13,17-19,23H,12,14-16H2,1-5H3,(H,31,32)(H2,28,29,33)
InChIKeyUKLBWIODSPZMAH-UHFFFAOYSA-N
XLogP5.43
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(carbamoylamino)-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid;N-(4-hydroxyphenyl)acetamide
CID 175161737
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
CID 122586645
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 45354544
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 51929775
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
1-[1-(4-methylsulfonylphenyl)propyl]-3-phenylurea
CID 50944728
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729
1-[(2S)-1-methoxypropan-2-yl]-3-(4-methylsulfonylphenyl)urea
CID 94820739
2-(4-methyl-2,6-dioxopiperidin-1-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 75392488

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid?
The IUPAC name of 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid (CID 156782465) is 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid is CC1CC(C)CN(c2ccc(C(CC(=O)O)C(C)C)cc2NC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid?
The InChIKey is UKLBWIODSPZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-17(2)23(14-26(31)32)20-6-11-25(30-15-18(3)12-19(4)16-30)24(13-20)29-27(33)28-21-7-9-22(10-8-21)36(5,34)35/h6-11,13,17-19,23H,12,14-16H2,1-5H3,(H,31,32)(H2,28,29,33).
What are the key properties of 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid?
3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid has a molecular weight of 515.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 156782465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).