N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

C35H64N4O5 — CID 67939961

IUPACN-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NN1CCCC(C(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)C1N
InChIInChI=1S/C35H64N4O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(41)38-39-26-21-22-28(32(39)36)29(40)24-25-37-33(42)31-34(2,3)27-43-35(4,5)44-31/h13-14,28,31-32H,6-12,15-27,36H2,1-5H3,(H,37,42)(H,38,41)
InChIKeyXSRDQRQBWWIPEF-UHFFFAOYSA-N
MW620.92 g/mol
LogP6.30
Rot. Bonds21

About N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (PubChem CID 67939961) has the molecular formula C35H64N4O5 and a molecular weight of 620.92 g/mol. Its IUPAC name is N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
PubChem CID67939961
Molecular FormulaC35H64N4O5
Molecular Weight620.92 g/mol
Exact Mass620.49
IUPAC NameN-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NN1CCCC(C(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)C1N
InChIInChI=1S/C35H64N4O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(41)38-39-26-21-22-28(32(39)36)29(40)24-25-37-33(42)31-34(2,3)27-43-35(4,5)44-31/h13-14,28,31-32H,6-12,15-27,36H2,1-5H3,(H,37,42)(H,38,41)
InChIKeyXSRDQRQBWWIPEF-UHFFFAOYSA-N
XLogP6.30
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67794546
[1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 54545502
2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 139688886
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67796049
[2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795577
[(2R)-1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795459
[4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795704
7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid
CID 67795999
8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid
CID 67795929
N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 19893448
2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795866
2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795944

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (CID 67939961) is N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is CCCCCCCCC=CCCCCCCCC(=O)NN1CCCC(C(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)C1N.
What is the InChIKey of N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The InChIKey is XSRDQRQBWWIPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N4O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(41)38-39-26-21-22-28(32(39)36)29(40)24-25-37-33(42)31-34(2,3)27-43-35(4,5)44-31/h13-14,28,31-32H,6-12,15-27,36H2,1-5H3,(H,37,42)(H,38,41).
What are the key properties of N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide has a molecular weight of 620.92 g/mol, XLogP of 6.30, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-1-(octadec-9-enoylamino)piperidin-3-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 67939961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).