4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen

C29H63N3O3 — CID 168959616

IUPAC4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen
SMILESCC.CC(C)NC(C)(C)CC(C)(C)CNC(=O)C(C)(C)CCOC(C)(C)CC(=O)NCC(C)(C)C.[H][H]
InChIInChI=1S/C27H55N3O3.C2H6.H2/c1-20(2)30-26(10,11)17-24(6,7)19-29-22(32)25(8,9)14-15-33-27(12,13)16-21(31)28-18-23(3,4)5;1-2;/h20,30H,14-19H2,1-13H3,(H,28,31)(H,29,32);1-2H3;1H
InChIKeyDBDGALWXQHEXRQ-UHFFFAOYSA-N
MW501.84 g/mol
LogP6.33
Rot. Bonds14

About 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen

4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen (PubChem CID 168959616) has the molecular formula C29H63N3O3 and a molecular weight of 501.84 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen
PubChem CID168959616
Molecular FormulaC29H63N3O3
Molecular Weight501.84 g/mol
Exact Mass501.49
IUPAC Name4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen
SMILESCC.CC(C)NC(C)(C)CC(C)(C)CNC(=O)C(C)(C)CCOC(C)(C)CC(=O)NCC(C)(C)C.[H][H]
InChIInChI=1S/C27H55N3O3.C2H6.H2/c1-20(2)30-26(10,11)17-24(6,7)19-29-22(32)25(8,9)14-15-33-27(12,13)16-21(31)28-18-23(3,4)5;1-2;/h20,30H,14-19H2,1-13H3,(H,28,31)(H,29,32);1-2H3;1H
InChIKeyDBDGALWXQHEXRQ-UHFFFAOYSA-N
XLogP6.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.84
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen?
The IUPAC name of 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen (CID 168959616) is 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen.
What is the SMILES notation for 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen?
The canonical SMILES for 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen is CC.CC(C)NC(C)(C)CC(C)(C)CNC(=O)C(C)(C)CCOC(C)(C)CC(=O)NCC(C)(C)C.[H][H].
What is the InChIKey of 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen?
The InChIKey is DBDGALWXQHEXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3O3.C2H6.H2/c1-20(2)30-26(10,11)17-24(6,7)19-29-22(32)25(8,9)14-15-33-27(12,13)16-21(31)28-18-23(3,4)5;1-2;/h20,30H,14-19H2,1-13H3,(H,28,31)(H,29,32);1-2H3;1H.
What are the key properties of 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen?
4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen has a molecular weight of 501.84 g/mol, XLogP of 6.33, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen is sourced from PubChem (CID 168959616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).