[2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C38H71N3O6 — CID 19893635

IUPAC[2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCNC(=O)N(C)C1CCCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C38H71N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-40-36(44)41(6)31-25-22-21-23-26-32(31)46-33(42)27-29-39-35(43)34-37(2,3)30-45-38(4,5)47-34/h31-32,34H,7-30H2,1-6H3,(H,39,43)(H,40,44)
InChIKeyKOYFZOJQYMCUBQ-UHFFFAOYSA-N
MW666.00 g/mol
LogP8.43
Rot. Bonds22

About [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893635) has the molecular formula C38H71N3O6 and a molecular weight of 666.00 g/mol. Its IUPAC name is [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID19893635
Molecular FormulaC38H71N3O6
Molecular Weight666.00 g/mol
Exact Mass665.53
IUPAC Name[2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCNC(=O)N(C)C1CCCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C38H71N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-40-36(44)41(6)31-25-22-21-23-26-32(31)46-33(42)27-29-39-35(43)34-37(2,3)30-45-38(4,5)47-34/h31-32,34H,7-30H2,1-6H3,(H,39,43)(H,40,44)
InChIKeyKOYFZOJQYMCUBQ-UHFFFAOYSA-N
XLogP8.43
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.00
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 54338798
[2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893435
[2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795577
[2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893846
[(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67796352
3-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67794546
3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893722
3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 23174353
[1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 54545502
[(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
2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893653
[2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate
CID 171758256

Frequently Asked Questions

What is the IUPAC name of [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893635) is [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCCCCCCCCCNC(=O)N(C)C1CCCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is KOYFZOJQYMCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-40-36(44)41(6)31-25-22-21-23-26-32(31)46-33(42)27-29-39-35(43)34-37(2,3)30-45-38(4,5)47-34/h31-32,34H,7-30H2,1-6H3,(H,39,43)(H,40,44).
What are the key properties of [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 666.00 g/mol, XLogP of 8.43, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[heptadecylcarbamoyl(methyl)amino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).