5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one

C62H115N5O6 — CID 158482381

IUPAC5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one
SMILESCC(=O)NCCCC(CC(=O)C(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C.CC(C)(C)NC(Cc1ccccc1)C(=O)CC(CCCCN)C(=O)C(C)(C)C.CC(CCC(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C24H40N2O2.C21H40N2O3.C17H35NO/c1-23(2,3)22(28)19(14-10-11-15-25)17-21(27)20(26-24(4,5)6)16-18-12-8-7-9-13-18;1-14(2)18(23-21(7,8)9)17(25)13-16(19(26)20(4,5)6)11-10-12-22-15(3)24;1-12(2)14(18-17(7,8)9)11-10-13(3)15(19)16(4,5)6/h7-9,12-13,19-20,26H,10-11,14-17,25H2,1-6H3;14,16,18,23H,10-13H2,1-9H3,(H,22,24);12-14,18H,10-11H2,1-9H3
InChIKeyHHRDKKHSZSTTMC-UHFFFAOYSA-N
MW1026.63 g/mol
LogP12.24
Rot. Bonds27

About 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one

5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one (PubChem CID 158482381) has the molecular formula C62H115N5O6 and a molecular weight of 1026.63 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one.

Molecular Properties

Compound Name5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one
PubChem CID158482381
Molecular FormulaC62H115N5O6
Molecular Weight1026.63 g/mol
Exact Mass1025.88
IUPAC Name5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one
SMILESCC(=O)NCCCC(CC(=O)C(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C.CC(C)(C)NC(Cc1ccccc1)C(=O)CC(CCCCN)C(=O)C(C)(C)C.CC(CCC(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C24H40N2O2.C21H40N2O3.C17H35NO/c1-23(2,3)22(28)19(14-10-11-15-25)17-21(27)20(26-24(4,5)6)16-18-12-8-7-9-13-18;1-14(2)18(23-21(7,8)9)17(25)13-16(19(26)20(4,5)6)11-10-12-22-15(3)24;1-12(2)14(18-17(7,8)9)11-10-13(3)15(19)16(4,5)6/h7-9,12-13,19-20,26H,10-11,14-17,25H2,1-6H3;14,16,18,23H,10-13H2,1-9H3,(H,22,24);12-14,18H,10-11H2,1-9H3
InChIKeyHHRDKKHSZSTTMC-UHFFFAOYSA-N
XLogP12.24
TPSA176.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.63
LogP ≤ 512.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one with MolForge

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Related Compounds

bis(2-amino-5-(4-aminobutyl)-7,7-dimethyl-1-phenyloctane-3,6-dione);7-amino-2,2,4,8-tetramethylnonane-3,6-dione;7-(tert-butylamino)-2,2,4,8-tetramethylnonane-3,6-dione;bis(N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-propan-2-ylpentanamide);tris(2-methylpropane)
CID 161355220
2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
CID 159253076
N-(1-acetamido-6,6-dimethyl-5-oxoheptan-4-yl)-4,4-dimethyl-2-propan-2-ylpentanamide;bis(2-amino-5-(4-aminobutyl)-7,7-dimethyl-1-phenyloctane-3,6-dione);7-amino-4-(4-aminobutyl)-2,2,8-trimethylnonane-3,6-dione;N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-propan-2-ylpentanamide;tris(2-methylpropane)
CID 161088654
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
[4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158518207
N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide
CID 166838016
[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate
CID 148651782
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide
CID 159163316
(2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 118410546
2-(aminomethyl)-N-(4-methylpentyl)-3-phenylpropanamide
CID 63002980
N-[(4R,7S)-8-methyl-4-(2-methylpropanoyl)-6-oxo-7-(propan-2-ylamino)nonyl]acetamide
CID 148994203
(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
CID 167700638

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one?
The IUPAC name of 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one (CID 158482381) is 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one.
What is the SMILES notation for 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one?
The canonical SMILES for 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one is CC(=O)NCCCC(CC(=O)C(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C.CC(C)(C)NC(Cc1ccccc1)C(=O)CC(CCCCN)C(=O)C(C)(C)C.CC(CCC(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one?
The InChIKey is HHRDKKHSZSTTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2.C21H40N2O3.C17H35NO/c1-23(2,3)22(28)19(14-10-11-15-25)17-21(27)20(26-24(4,5)6)16-18-12-8-7-9-13-18;1-14(2)18(23-21(7,8)9)17(25)13-16(19(26)20(4,5)6)11-10-12-22-15(3)24;1-12(2)14(18-17(7,8)9)11-10-13(3)15(19)16(4,5)6/h7-9,12-13,19-20,26H,10-11,14-17,25H2,1-6H3;14,16,18,23H,10-13H2,1-9H3,(H,22,24);12-14,18H,10-11H2,1-9H3.
What are the key properties of 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one?
5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one has a molecular weight of 1026.63 g/mol, XLogP of 12.24, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one is sourced from PubChem (CID 158482381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).