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

C26H44N2O7 — CID 158209337

IUPAC2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate
SMILESCCC(C)C(CC(=O)OCC(C)(C)C)C(=O)NC(CC(C)C)C(=O)CC1CCCONC(=O)C1=O
InChIInChI=1S/C26H44N2O7/c1-8-17(4)19(14-22(30)34-15-26(5,6)7)24(32)27-20(12-16(2)3)21(29)13-18-10-9-11-35-28-25(33)23(18)31/h16-20H,8-15H2,1-7H3,(H,27,32)(H,28,33)
InChIKeyGBWMTSABCPGVQV-UHFFFAOYSA-N
MW496.65 g/mol
LogP3.15
Rot. Bonds12

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

2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate (PubChem CID 158209337) has the molecular formula C26H44N2O7 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate
PubChem CID158209337
Molecular FormulaC26H44N2O7
Molecular Weight496.65 g/mol
Exact Mass496.31
IUPAC Name2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate
SMILESCCC(C)C(CC(=O)OCC(C)(C)C)C(=O)NC(CC(C)C)C(=O)CC1CCCONC(=O)C1=O
InChIInChI=1S/C26H44N2O7/c1-8-17(4)19(14-22(30)34-15-26(5,6)7)24(32)27-20(12-16(2)3)21(29)13-18-10-9-11-35-28-25(33)23(18)31/h16-20H,8-15H2,1-7H3,(H,27,32)(H,28,33)
InChIKeyGBWMTSABCPGVQV-UHFFFAOYSA-N
XLogP3.15
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 3-[[1-(2,3-dioxopiperidin-4-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-methylhexanoate
CID 158111412
bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate
CID 22241875
benzyl N-[1-[(3,4-dioxooxazocan-5-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730509
(2-amino-2-methylpropyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanoate
CID 149084260
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-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730799
2,2-dimethylpropyl N-[3-amino-1-[(2,3-dioxopiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamate
CID 138730226
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
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-4,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 146889761
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
N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 148738666

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate?
The IUPAC name of 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate (CID 158209337) is 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate is CCC(C)C(CC(=O)OCC(C)(C)C)C(=O)NC(CC(C)C)C(=O)CC1CCCONC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate?
The InChIKey is GBWMTSABCPGVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O7/c1-8-17(4)19(14-22(30)34-15-26(5,6)7)24(32)27-20(12-16(2)3)21(29)13-18-10-9-11-35-28-25(33)23(18)31/h16-20H,8-15H2,1-7H3,(H,27,32)(H,28,33).
What are the key properties of 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate?
2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate has a molecular weight of 496.65 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[[1-(3,4-dioxooxazocan-5-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]-4-methylhexanoate is sourced from PubChem (CID 158209337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).