4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide

C27H53N3O3 — CID 170143996

IUPAC4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide
SMILESCCC(C)(C=O)C(C)(C)C(C)(C)C(C(N)=O)C(C)(C)C(C)(N)C(C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C27H53N3O3/c1-15-26(13,16-31)25(11,12)23(7,8)18(20(28)32)24(9,10)27(14,29)19(22(4,5)6)21(33)30-17(2)3/h16-19H,15,29H2,1-14H3,(H2,28,32)(H,30,33)
InChIKeyJKSDWYNCSSSNFN-UHFFFAOYSA-N
MW467.74 g/mol
LogP4.69
Rot. Bonds11

About 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide

4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide (PubChem CID 170143996) has the molecular formula C27H53N3O3 and a molecular weight of 467.74 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide.

Molecular Properties

Compound Name4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide
PubChem CID170143996
Molecular FormulaC27H53N3O3
Molecular Weight467.74 g/mol
Exact Mass467.41
IUPAC Name4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide
SMILESCCC(C)(C=O)C(C)(C)C(C)(C)C(C(N)=O)C(C)(C)C(C)(N)C(C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C27H53N3O3/c1-15-26(13,16-31)25(11,12)23(7,8)18(20(28)32)24(9,10)27(14,29)19(22(4,5)6)21(33)30-17(2)3/h16-19H,15,29H2,1-14H3,(H2,28,32)(H,30,33)
InChIKeyJKSDWYNCSSSNFN-UHFFFAOYSA-N
XLogP4.69
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.74
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methylpentanamide
CID 106345053
2-(2-amino-2-methylpropyl)sulfinyl-N-propan-2-ylpropanamide
CID 81188895
2,2-diamino-3-methyl-3-propylbutanedial
CID 140993970
2-tert-butyl-N-propan-2-ylhexanamide
CID 21366386
2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid
CID 79810156
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-propan-2-ylpropanamide
CID 79390687
(2R)-2-hydroxy-3,3-dimethylpentanamide
CID 126746768
(2S)-2-aminopropanamide;2,2-dimethylpentane
CID 175210028
2-hydroxy-3-methyl-N-propan-2-ylpentanamide
CID 59882624
3-(ethylamino)-2-methyl-N-propan-2-ylpropanamide
CID 62853402
3-amino-3-methylpentan-2-ol
CID 159077240
2-methyl-2-phosphanylpentanal
CID 145198471

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide?
The IUPAC name of 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide (CID 170143996) is 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide.
What is the SMILES notation for 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide?
The canonical SMILES for 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide is CCC(C)(C=O)C(C)(C)C(C)(C)C(C(N)=O)C(C)(C)C(C)(N)C(C(=O)NC(C)C)C(C)(C)C.
What is the InChIKey of 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide?
The InChIKey is JKSDWYNCSSSNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O3/c1-15-26(13,16-31)25(11,12)23(7,8)18(20(28)32)24(9,10)27(14,29)19(22(4,5)6)21(33)30-17(2)3/h16-19H,15,29H2,1-14H3,(H2,28,32)(H,30,33).
What are the key properties of 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide?
4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide has a molecular weight of 467.74 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-2-(4-formyl-2,3,3,4-tetramethylhexan-2-yl)-3,3,4-trimethyl-N'-propan-2-ylhexanediamide is sourced from PubChem (CID 170143996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).