[(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C38H54N2O6 — CID 22844483

IUPAC[(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCC(CC(CCCc1ccccc1)C(=O)NC1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)c1ccccc1
InChIInChI=1S/C38H54N2O6/c1-27(29-18-10-7-11-19-29)25-30(20-14-17-28-15-8-6-9-16-28)35(42)40-31-21-12-13-22-32(31)45-33(41)23-24-39-36(43)34-37(2,3)26-44-38(4,5)46-34/h6-11,15-16,18-19,27,30-32,34H,12-14,17,20-26H2,1-5H3,(H,39,43)(H,40,42)/t27?,30?,31?,32-,34?/m0/s1
InChIKeyWLWZMAMZFOTQGU-PQDMTZACSA-N
MW634.86 g/mol
LogP6.47
Rot. Bonds14

About [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 22844483) has the molecular formula C38H54N2O6 and a molecular weight of 634.86 g/mol. Its IUPAC name is [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID22844483
Molecular FormulaC38H54N2O6
Molecular Weight634.86 g/mol
Exact Mass634.40
IUPAC Name[(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCC(CC(CCCc1ccccc1)C(=O)NC1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)c1ccccc1
InChIInChI=1S/C38H54N2O6/c1-27(29-18-10-7-11-19-29)25-30(20-14-17-28-15-8-6-9-16-28)35(42)40-31-21-12-13-22-32(31)45-33(41)23-24-39-36(43)34-37(2,3)26-44-38(4,5)46-34/h6-11,15-16,18-19,27,30-32,34H,12-14,17,20-26H2,1-5H3,(H,39,43)(H,40,42)/t27?,30?,31?,32-,34?/m0/s1
InChIKeyWLWZMAMZFOTQGU-PQDMTZACSA-N
XLogP6.47
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 22844483) is [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CC(CC(CCCc1ccccc1)C(=O)NC1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)c1ccccc1.
What is the InChIKey of [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is WLWZMAMZFOTQGU-PQDMTZACSA-N. The full InChI is InChI=1S/C38H54N2O6/c1-27(29-18-10-7-11-19-29)25-30(20-14-17-28-15-8-6-9-16-28)35(42)40-31-21-12-13-22-32(31)45-33(41)23-24-39-36(43)34-37(2,3)26-44-38(4,5)46-34/h6-11,15-16,18-19,27,30-32,34H,12-14,17,20-26H2,1-5H3,(H,39,43)(H,40,42)/t27?,30?,31?,32-,34?/m0/s1.
What are the key properties of [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 634.86 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 22844483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).