N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide

C31H57N3O5 — CID 171419319

IUPACN-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide
SMILESCC(C)(C)NCCCCC(NC(=O)CCC(=O)C(C)(C)C)C(=O)NC(CCC(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C31H57N3O5/c1-28(2,3)23(35)17-16-21(26(38)30(7,8)9)34-27(39)22(15-13-14-20-32-31(10,11)12)33-25(37)19-18-24(36)29(4,5)6/h21-22,32H,13-20H2,1-12H3,(H,33,37)(H,34,39)
InChIKeyUXKCWENNLVIUTF-UHFFFAOYSA-N
MW551.81 g/mol
LogP4.92
Rot. Bonds15

About N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide

N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide (PubChem CID 171419319) has the molecular formula C31H57N3O5 and a molecular weight of 551.81 g/mol. Its IUPAC name is N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide.

Molecular Properties

Compound NameN-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide
PubChem CID171419319
Molecular FormulaC31H57N3O5
Molecular Weight551.81 g/mol
Exact Mass551.43
IUPAC NameN-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide
SMILESCC(C)(C)NCCCCC(NC(=O)CCC(=O)C(C)(C)C)C(=O)NC(CCC(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C31H57N3O5/c1-28(2,3)23(35)17-16-21(26(38)30(7,8)9)34-27(39)22(15-13-14-20-32-31(10,11)12)33-25(37)19-18-24(36)29(4,5)6/h21-22,32H,13-20H2,1-12H3,(H,33,37)(H,34,39)
InChIKeyUXKCWENNLVIUTF-UHFFFAOYSA-N
XLogP4.92
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.81
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide with MolForge

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Related Compounds

N-[1-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-6-[2,6-bis(tert-butylamino)hexanoylamino]-1-oxohexan-2-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide
CID 149439647
4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide
CID 166965355
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695
2-(propan-2-ylamino)-N-(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)acetamide
CID 167423969
8-(tert-butylamino)-2,2-dimethyloctan-3-one
CID 58895617
14-(tert-butylamino)-2,2-dimethyltetradecan-3-one
CID 58895700
N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide
CID 162072388
2,2,8,8-tetramethyl-4-(methylamino)nonane-3,7-dione
CID 167423974
(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid
CID 107835658
4-(tert-butylamino)-N-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-5-oxoheptanamide;2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,8,8-tetramethyl-7-methylidene-3-oxononan-4-yl)acetamide;4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 164974264
N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
CID 88594378

Frequently Asked Questions

What is the IUPAC name of N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The IUPAC name of N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide (CID 171419319) is N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide.
What is the SMILES notation for N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The canonical SMILES for N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide is CC(C)(C)NCCCCC(NC(=O)CCC(=O)C(C)(C)C)C(=O)NC(CCC(=O)C(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The InChIKey is UXKCWENNLVIUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N3O5/c1-28(2,3)23(35)17-16-21(26(38)30(7,8)9)34-27(39)22(15-13-14-20-32-31(10,11)12)33-25(37)19-18-24(36)29(4,5)6/h21-22,32H,13-20H2,1-12H3,(H,33,37)(H,34,39).
What are the key properties of N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide?
N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide has a molecular weight of 551.81 g/mol, XLogP of 4.92, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide is sourced from PubChem (CID 171419319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).