4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid

C38H66N4O6 — CID 54272081

IUPAC4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid
SMILESC=CCN1C(C)(C)CC(N(CCCCCCN(C(=O)CCC(=O)O)C2CC(C)(C)N(CC=C)C(C)(C)C2)C(=O)CCC(=O)O)CC1(C)C
InChIInChI=1S/C38H66N4O6/c1-11-21-41-35(3,4)25-29(26-36(41,5)6)39(31(43)17-19-33(45)46)23-15-13-14-16-24-40(32(44)18-20-34(47)48)30-27-37(7,8)42(22-12-2)38(9,10)28-30/h11-12,29-30H,1-2,13-28H2,3-10H3,(H,45,46)(H,47,48)
InChIKeyRKWBSLAJNJBMEN-UHFFFAOYSA-N
MW674.97 g/mol
LogP6.35
Rot. Bonds19

About 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid

4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid (PubChem CID 54272081) has the molecular formula C38H66N4O6 and a molecular weight of 674.97 g/mol. Its IUPAC name is 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid
PubChem CID54272081
Molecular FormulaC38H66N4O6
Molecular Weight674.97 g/mol
Exact Mass674.50
IUPAC Name4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid
SMILESC=CCN1C(C)(C)CC(N(CCCCCCN(C(=O)CCC(=O)O)C2CC(C)(C)N(CC=C)C(C)(C)C2)C(=O)CCC(=O)O)CC1(C)C
InChIInChI=1S/C38H66N4O6/c1-11-21-41-35(3,4)25-29(26-36(41,5)6)39(31(43)17-19-33(45)46)23-15-13-14-16-24-40(32(44)18-20-34(47)48)30-27-37(7,8)42(22-12-2)38(9,10)28-30/h11-12,29-30H,1-2,13-28H2,3-10H3,(H,45,46)(H,47,48)
InChIKeyRKWBSLAJNJBMEN-UHFFFAOYSA-N
XLogP6.35
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid (CID 54272081) is 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid is C=CCN1C(C)(C)CC(N(CCCCCCN(C(=O)CCC(=O)O)C2CC(C)(C)N(CC=C)C(C)(C)C2)C(=O)CCC(=O)O)CC1(C)C.
What is the InChIKey of 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is RKWBSLAJNJBMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N4O6/c1-11-21-41-35(3,4)25-29(26-36(41,5)6)39(31(43)17-19-33(45)46)23-15-13-14-16-24-40(32(44)18-20-34(47)48)30-27-37(7,8)42(22-12-2)38(9,10)28-30/h11-12,29-30H,1-2,13-28H2,3-10H3,(H,45,46)(H,47,48).
What are the key properties of 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid?
4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 674.97 g/mol, XLogP of 6.35, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-carboxypropanoyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]hexyl-(2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54272081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).