2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate

C25H42N2O6 — CID 158111412

IUPAC2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate
SMILESCC(C)CC(CC(=O)OCC(C)(C)C)C(=O)NC(CC(C)C)C(=O)CC1CCNC(=O)C1=O
InChIInChI=1S/C25H42N2O6/c1-15(2)10-18(13-21(29)33-14-25(5,6)7)23(31)27-19(11-16(3)4)20(28)12-17-8-9-26-24(32)22(17)30/h15-19H,8-14H2,1-7H3,(H,26,32)(H,27,31)
InChIKeyFQMCTFZQCWOJRV-UHFFFAOYSA-N
MW466.62 g/mol
LogP2.82
Rot. Bonds12

About 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate

2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate (PubChem CID 158111412) has the molecular formula C25H42N2O6 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate
PubChem CID158111412
Molecular FormulaC25H42N2O6
Molecular Weight466.62 g/mol
Exact Mass466.30
IUPAC Name2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate
SMILESCC(C)CC(CC(=O)OCC(C)(C)C)C(=O)NC(CC(C)C)C(=O)CC1CCNC(=O)C1=O
InChIInChI=1S/C25H42N2O6/c1-15(2)10-18(13-21(29)33-14-25(5,6)7)23(31)27-19(11-16(3)4)20(28)12-17-8-9-26-24(32)22(17)30/h15-19H,8-14H2,1-7H3,(H,26,32)(H,27,31)
InChIKeyFQMCTFZQCWOJRV-UHFFFAOYSA-N
XLogP2.82
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate
CID 158209337
(2-amino-2-methylpropyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanoate
CID 149084260
2,2-dimethylpropyl N-[3-amino-1-[(2,3-dioxopiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamate
CID 138730226
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576
2,2-dimethylpropyl N-[1-(6,7-dioxo-5,14,15-triazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159469235
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 146889761
N'-[1-[[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide
CID 175537584
2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 153017872
2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730489
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 161387553
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159638464

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate?
The IUPAC name of 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate (CID 158111412) is 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate is CC(C)CC(CC(=O)OCC(C)(C)C)C(=O)NC(CC(C)C)C(=O)CC1CCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate?
The InChIKey is FQMCTFZQCWOJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O6/c1-15(2)10-18(13-21(29)33-14-25(5,6)7)23(31)27-19(11-16(3)4)20(28)12-17-8-9-26-24(32)22(17)30/h15-19H,8-14H2,1-7H3,(H,26,32)(H,27,31).
What are the key properties of 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate?
2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 466.62 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 158111412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).