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)

C122H230N12O14 — CID 161355220

IUPACbis(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)
SMILESCC(C)(C)C(=O)C(CCCCN)CC(=O)C(N)Cc1ccccc1.CC(C)(C)C(=O)C(CCCCN)CC(=O)C(N)Cc1ccccc1.CC(C)C.CC(C)C.CC(C)C.CC(C)C(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(C)C(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(CC(=O)C(N)C(C)C)C(=O)C(C)(C)C.CC(CC(=O)C(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/2C20H39N3O3.2C20H32N2O2.C17H33NO2.C13H25NO2.3C4H10/c2*1-13(2)14(12-19(3,4)5)17(25)23-15(16(24)20(6,7)8)10-9-11-22-18(21)26;2*1-20(2,3)19(24)16(11-7-8-12-21)14-18(23)17(22)13-15-9-5-4-6-10-15;1-11(2)14(18-17(7,8)9)13(19)10-12(3)15(20)16(4,5)6;1-8(2)11(14)10(15)7-9(3)12(16)13(4,5)6;3*1-4(2)3/h2*13-15H,9-12H2,1-8H3,(H,23,25)(H3,21,22,26);2*4-6,9-10,16-17H,7-8,11-14,21-22H2,1-3H3;11-12,14,18H,10H2,1-9H3;8-9,11H,7,14H2,1-6H3;3*4H,1-3H3
InChIKeyVOLJLQHCNKKTRR-UHFFFAOYSA-N
MW2089.25 g/mol
LogP23.02
Rot. Bonds49

About 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)

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) (PubChem CID 161355220) has the molecular formula C122H230N12O14 and a molecular weight of 2089.25 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID161355220
Molecular FormulaC122H230N12O14
Molecular Weight2089.25 g/mol
Exact Mass2087.77
IUPAC Namebis(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)
SMILESCC(C)(C)C(=O)C(CCCCN)CC(=O)C(N)Cc1ccccc1.CC(C)(C)C(=O)C(CCCCN)CC(=O)C(N)Cc1ccccc1.CC(C)C.CC(C)C.CC(C)C.CC(C)C(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(C)C(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(CC(=O)C(N)C(C)C)C(=O)C(C)(C)C.CC(CC(=O)C(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/2C20H39N3O3.2C20H32N2O2.C17H33NO2.C13H25NO2.3C4H10/c2*1-13(2)14(12-19(3,4)5)17(25)23-15(16(24)20(6,7)8)10-9-11-22-18(21)26;2*1-20(2,3)19(24)16(11-7-8-12-21)14-18(23)17(22)13-15-9-5-4-6-10-15;1-11(2)14(18-17(7,8)9)13(19)10-12(3)15(20)16(4,5)6;1-8(2)11(14)10(15)7-9(3)12(16)13(4,5)6;3*1-4(2)3/h2*13-15H,9-12H2,1-8H3,(H,23,25)(H3,21,22,26);2*4-6,9-10,16-17H,7-8,11-14,21-22H2,1-3H3;11-12,14,18H,10H2,1-9H3;8-9,11H,7,14H2,1-6H3;3*4H,1-3H3
InChIKeyVOLJLQHCNKKTRR-UHFFFAOYSA-N
XLogP23.02
TPSA481.27 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002089.25
LogP ≤ 523.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

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
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
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea;N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-(2-methylpropyl)pentanamide
CID 162002055
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175696016
(2R)-5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide;(2R)-5-(tert-butylamino)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxoheptanamide;tungsten;bis(yttrium)
CID 159679220
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
(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-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 22659890
2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
CID 159253076
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)(C)C(=O)C(CCCCN)CC(=O)C(N)Cc1ccccc1.CC(C)(C)C(=O)C(CCCCN)CC(=O)C(N)Cc1ccccc1.CC(C)C.CC(C)C.CC(C)C.CC(C)C(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(C)C(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(CC(=O)C(N)C(C)C)C(=O)C(C)(C)C.CC(CC(=O)C(NC(C)(C)C)C(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 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)?
The InChIKey is VOLJLQHCNKKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H39N3O3.2C20H32N2O2.C17H33NO2.C13H25NO2.3C4H10/c2*1-13(2)14(12-19(3,4)5)17(25)23-15(16(24)20(6,7)8)10-9-11-22-18(21)26;2*1-20(2,3)19(24)16(11-7-8-12-21)14-18(23)17(22)13-15-9-5-4-6-10-15;1-11(2)14(18-17(7,8)9)13(19)10-12(3)15(20)16(4,5)6;1-8(2)11(14)10(15)7-9(3)12(16)13(4,5)6;3*1-4(2)3/h2*13-15H,9-12H2,1-8H3,(H,23,25)(H3,21,22,26);2*4-6,9-10,16-17H,7-8,11-14,21-22H2,1-3H3;11-12,14,18H,10H2,1-9H3;8-9,11H,7,14H2,1-6H3;3*4H,1-3H3.
What are the key properties of 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)?
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) has a molecular weight of 2089.25 g/mol, XLogP of 23.02, 49 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161355220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).