2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid

C28H35ClN4O5 — CID 77408622

IUPAC2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid
SMILESCC(C)C(NC(=O)c1cccc(NC(=O)NCC(=O)O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C28H35ClN4O5/c1-17(2)24(32-25(36)19-6-5-7-21(14-19)31-27(38)30-15-23(34)35)26(37)33-13-12-22(28(3,4)16-33)18-8-10-20(29)11-9-18/h5-11,14,17,22,24H,12-13,15-16H2,1-4H3,(H,32,36)(H,34,35)(H2,30,31,38)
InChIKeyRYWLTGHWDIOTCF-UHFFFAOYSA-N
MW543.06 g/mol
LogP4.34
Rot. Bonds8

About 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid

2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid (PubChem CID 77408622) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid
PubChem CID77408622
Molecular FormulaC28H35ClN4O5
Molecular Weight543.06 g/mol
Exact Mass542.23
IUPAC Name2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid
SMILESCC(C)C(NC(=O)c1cccc(NC(=O)NCC(=O)O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C28H35ClN4O5/c1-17(2)24(32-25(36)19-6-5-7-21(14-19)31-27(38)30-15-23(34)35)26(37)33-13-12-22(28(3,4)16-33)18-8-10-20(29)11-9-18/h5-11,14,17,22,24H,12-13,15-16H2,1-4H3,(H,32,36)(H,34,35)(H2,30,31,38)
InChIKeyRYWLTGHWDIOTCF-UHFFFAOYSA-N
XLogP4.34
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.06
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide
CID 163450914
(E)-N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-4-phenylbut-2-enamide
CID 88588545
1-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 70943368
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(propan-2-ylcarbamoylamino)propanamide
CID 143524895
4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid
CID 58457242
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]formamide
CID 58457296
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
CID 58457785
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate
CID 160503424
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-3-methylcyclopentane-1-carboxamide
CID 77409246
2-[2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid;methanol
CID 143524681
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24758633
5,6-dichloro-N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,3,4,5-tetrahydropyridine-3-carboxamide
CID 58457617

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid?
The IUPAC name of 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid (CID 77408622) is 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid?
The canonical SMILES for 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid is CC(C)C(NC(=O)c1cccc(NC(=O)NCC(=O)O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid?
The InChIKey is RYWLTGHWDIOTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O5/c1-17(2)24(32-25(36)19-6-5-7-21(14-19)31-27(38)30-15-23(34)35)26(37)33-13-12-22(28(3,4)16-33)18-8-10-20(29)11-9-18/h5-11,14,17,22,24H,12-13,15-16H2,1-4H3,(H,32,36)(H,34,35)(H2,30,31,38).
What are the key properties of 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid?
2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid has a molecular weight of 543.06 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid is sourced from PubChem (CID 77408622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).