N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide

C31H42N4O3 — CID 46913555

IUPACN-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide
SMILESCNC(C)(C)CC(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3ccccc32)CC1
InChIInChI=1S/C31H42N4O3/c1-30(2,32-5)21-27(36)33-25(16-15-22-11-7-6-8-12-22)28(37)34-19-17-23(18-20-34)35-26-14-10-9-13-24(26)31(3,4)29(35)38/h6-14,23,25,32H,15-21H2,1-5H3,(H,33,36)/t25-/m0/s1
InChIKeyDSOJEWWDHSRAAY-VWLOTQADSA-N
MW518.70 g/mol
LogP3.81
Rot. Bonds9

About N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide

N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide (PubChem CID 46913555) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide
PubChem CID46913555
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC NameN-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide
SMILESCNC(C)(C)CC(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3ccccc32)CC1
InChIInChI=1S/C31H42N4O3/c1-30(2,32-5)21-27(36)33-25(16-15-22-11-7-6-8-12-22)28(37)34-19-17-23(18-20-34)35-26-14-10-9-13-24(26)31(3,4)29(35)38/h6-14,23,25,32H,15-21H2,1-5H3,(H,33,36)/t25-/m0/s1
InChIKeyDSOJEWWDHSRAAY-VWLOTQADSA-N
XLogP3.81
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide?
The IUPAC name of N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide (CID 46913555) is N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide.
What is the SMILES notation for N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide?
The canonical SMILES for N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide is CNC(C)(C)CC(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3ccccc32)CC1.
What is the InChIKey of N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide?
The InChIKey is DSOJEWWDHSRAAY-VWLOTQADSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-30(2,32-5)21-27(36)33-25(16-15-22-11-7-6-8-12-22)28(37)34-19-17-23(18-20-34)35-26-14-10-9-13-24(26)31(3,4)29(35)38/h6-14,23,25,32H,15-21H2,1-5H3,(H,33,36)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide?
N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide has a molecular weight of 518.70 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-methyl-3-(methylamino)butanamide is sourced from PubChem (CID 46913555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).