(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid

C28H34N4O6 — CID 70082284

IUPAC(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C28H34N4O6/c1-16(2)14-19(20(27(37)38)15-32-25(35)17-10-6-7-11-18(17)26(32)36)23(33)31-22(28(3,4)5)24(34)30-21-12-8-9-13-29-21/h6-13,16,19-20,22H,14-15H2,1-5H3,(H,31,33)(H,37,38)(H,29,30,34)/t19?,20?,22-/m1/s1
InChIKeyXWHWXEQCMGURBO-QETWGEEDSA-N
MW522.60 g/mol
LogP3.21
Rot. Bonds10

About (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid

(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid (PubChem CID 70082284) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid
PubChem CID70082284
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C28H34N4O6/c1-16(2)14-19(20(27(37)38)15-32-25(35)17-10-6-7-11-18(17)26(32)36)23(33)31-22(28(3,4)5)24(34)30-21-12-8-9-13-29-21/h6-13,16,19-20,22H,14-15H2,1-5H3,(H,31,33)(H,37,38)(H,29,30,34)/t19?,20?,22-/m1/s1
InChIKeyXWHWXEQCMGURBO-QETWGEEDSA-N
XLogP3.21
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
CID 70257923
5-(1,3-dioxoisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 91114387
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970701
N-[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970702
2,4-dihydroxy-3,3-dimethyl-N-pyridin-2-ylbutanamide
CID 119095301
[[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid
CID 58582917
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
CID 70070887
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate
CID 57052852
6-(1,3-dioxoisoindol-2-yl)-N-pyridin-2-ylhexanamide
CID 565136
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
CID 65222254
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid
CID 68771693

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid?
The IUPAC name of (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid (CID 70082284) is (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid is CC(C)CC(C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid?
The InChIKey is XWHWXEQCMGURBO-QETWGEEDSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-16(2)14-19(20(27(37)38)15-32-25(35)17-10-6-7-11-18(17)26(32)36)23(33)31-22(28(3,4)5)24(34)30-21-12-8-9-13-29-21/h6-13,16,19-20,22H,14-15H2,1-5H3,(H,31,33)(H,37,38)(H,29,30,34)/t19?,20?,22-/m1/s1.
What are the key properties of (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid?
(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid has a molecular weight of 522.60 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 70082284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).