(2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide

C24H27N3O4 — CID 26195415

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-15(2)13-20(27-22(29)18-7-5-6-8-19(18)23(27)30)24(31)26(4)14-21(28)25-17-11-9-16(3)10-12-17/h5-12,15,20H,13-14H2,1-4H3,(H,25,28)/t20-/m0/s1
InChIKeyYMKKORONWXXRRL-FQEVSTJZSA-N
MW421.50 g/mol
LogP3.10
Rot. Bonds7

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide (PubChem CID 26195415) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
PubChem CID26195415
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-15(2)13-20(27-22(29)18-7-5-6-8-19(18)23(27)30)24(31)26(4)14-21(28)25-17-11-9-16(3)10-12-17/h5-12,15,20H,13-14H2,1-4H3,(H,25,28)/t20-/m0/s1
InChIKeyYMKKORONWXXRRL-FQEVSTJZSA-N
XLogP3.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide with MolForge

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Related Compounds

[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 9264985
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4-methylpentanamide
CID 112762971
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 9306615
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-4-methyl-N-(2-methylpropyl)pentanamide
CID 112817708
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
N-(2-anilino-2-oxoethyl)-N-methyl-2-(4-methylphenoxy)propanamide
CID 46808222
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8963893
(2S)-2-(2,3-dihydroindol-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8704392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide (CID 26195415) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide?
The InChIKey is YMKKORONWXXRRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)13-20(27-22(29)18-7-5-6-8-19(18)23(27)30)24(31)26(4)14-21(28)25-17-11-9-16(3)10-12-17/h5-12,15,20H,13-14H2,1-4H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide has a molecular weight of 421.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide is sourced from PubChem (CID 26195415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).