[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

C42H82N6O6 — CID 162002055

IUPAC[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
SMILESCC(C)CC(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(C)CC(NC(C)(C)C)C(=O)CC(CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/2C21H41N3O3/c1-14(2)12-15(13-20(3,4)5)18(26)24-16(17(25)21(6,7)8)10-9-11-23-19(22)27;1-14(2)12-16(24-21(6,7)8)17(25)13-15(18(26)20(3,4)5)10-9-11-23-19(22)27/h14-16H,9-13H2,1-8H3,(H,24,26)(H3,22,23,27);14-16,24H,9-13H2,1-8H3,(H3,22,23,27)
InChIKeyYSIPVXRJASYHEC-UHFFFAOYSA-N
MW767.15 g/mol
LogP7.06
Rot. Bonds21

About [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

[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 (PubChem CID 162002055) has the molecular formula C42H82N6O6 and a molecular weight of 767.15 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162002055
Molecular FormulaC42H82N6O6
Molecular Weight767.15 g/mol
Exact Mass766.63
IUPAC Name[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
SMILESCC(C)CC(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(C)CC(NC(C)(C)C)C(=O)CC(CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/2C21H41N3O3/c1-14(2)12-15(13-20(3,4)5)18(26)24-16(17(25)21(6,7)8)10-9-11-23-19(22)27;1-14(2)12-16(24-21(6,7)8)17(25)13-15(18(26)20(3,4)5)10-9-11-23-19(22)27/h14-16H,9-13H2,1-8H3,(H,24,26)(H3,22,23,27);14-16,24H,9-13H2,1-8H3,(H3,22,23,27)
InChIKeyYSIPVXRJASYHEC-UHFFFAOYSA-N
XLogP7.06
TPSA202.58 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.15
LogP ≤ 57.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea
CID 158193813
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
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
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
N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4-methyl-2-[(3-methyldithiolan-4-yl)amino]pentanamide
CID 138630517
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
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
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide
CID 129103746
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 87281357
tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
CID 129302870
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)CC(CC(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.CC(C)CC(NC(C)(C)C)C(=O)CC(CCCNC(N)=O)C(=O)C(C)(C)C.
What is the InChIKey of [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?
The InChIKey is YSIPVXRJASYHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H41N3O3/c1-14(2)12-15(13-20(3,4)5)18(26)24-16(17(25)21(6,7)8)10-9-11-23-19(22)27;1-14(2)12-16(24-21(6,7)8)17(25)13-15(18(26)20(3,4)5)10-9-11-23-19(22)27/h14-16H,9-13H2,1-8H3,(H,24,26)(H3,22,23,27);14-16,24H,9-13H2,1-8H3,(H3,22,23,27).
What are the key properties of [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?
[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 has a molecular weight of 767.15 g/mol, XLogP of 7.06, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162002055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).