[(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C36H59N3O6 — CID 67796352

IUPAC[(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCN(Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C36H59N3O6/c1-6-7-8-9-10-11-12-18-25-39(26-28-19-14-13-15-20-28)34(42)38-29-21-16-17-22-30(29)44-31(40)23-24-37-33(41)32-35(2,3)27-43-36(4,5)45-32/h13-15,19-20,29-30,32H,6-12,16-18,21-27H2,1-5H3,(H,37,41)(H,38,42)/t29-,30-,32?/m0/s1
InChIKeyDWIBRWMKDKWBGC-XNVRKLAPSA-N
MW629.88 g/mol
LogP6.88
Rot. Bonds17

About [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 67796352) has the molecular formula C36H59N3O6 and a molecular weight of 629.88 g/mol. Its IUPAC name is [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID67796352
Molecular FormulaC36H59N3O6
Molecular Weight629.88 g/mol
Exact Mass629.44
IUPAC Name[(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCN(Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C36H59N3O6/c1-6-7-8-9-10-11-12-18-25-39(26-28-19-14-13-15-20-28)34(42)38-29-21-16-17-22-30(29)44-31(40)23-24-37-33(41)32-35(2,3)27-43-36(4,5)45-32/h13-15,19-20,29-30,32H,6-12,16-18,21-27H2,1-5H3,(H,37,41)(H,38,42)/t29-,30-,32?/m0/s1
InChIKeyDWIBRWMKDKWBGC-XNVRKLAPSA-N
XLogP6.88
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 67796352) is [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCCN(Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is DWIBRWMKDKWBGC-XNVRKLAPSA-N. The full InChI is InChI=1S/C36H59N3O6/c1-6-7-8-9-10-11-12-18-25-39(26-28-19-14-13-15-20-28)34(42)38-29-21-16-17-22-30(29)44-31(40)23-24-37-33(41)32-35(2,3)27-43-36(4,5)45-32/h13-15,19-20,29-30,32H,6-12,16-18,21-27H2,1-5H3,(H,37,41)(H,38,42)/t29-,30-,32?/m0/s1.
What are the key properties of [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 629.88 g/mol, XLogP of 6.88, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[benzyl(decyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 67796352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).