[2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C37H60N2O6 — CID 19893533

IUPAC[2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C37H60N2O6/c1-6-7-8-9-10-11-12-16-21-29(26-28-19-14-13-15-20-28)34(41)39-30-22-17-18-23-31(30)44-32(40)24-25-38-35(42)33-36(2,3)27-43-37(4,5)45-33/h13-15,19-20,29-31,33H,6-12,16-18,21-27H2,1-5H3,(H,38,42)(H,39,41)
InChIKeyZSHOWIAHHDMAKC-UHFFFAOYSA-N
MW628.90 g/mol
LogP7.03
Rot. Bonds18

About [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893533) has the molecular formula C37H60N2O6 and a molecular weight of 628.90 g/mol. Its IUPAC name is [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID19893533
Molecular FormulaC37H60N2O6
Molecular Weight628.90 g/mol
Exact Mass628.45
IUPAC Name[2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C37H60N2O6/c1-6-7-8-9-10-11-12-16-21-29(26-28-19-14-13-15-20-28)34(41)39-30-22-17-18-23-31(30)44-32(40)24-25-38-35(42)33-36(2,3)27-43-37(4,5)45-33/h13-15,19-20,29-31,33H,6-12,16-18,21-27H2,1-5H3,(H,38,42)(H,39,41)
InChIKeyZSHOWIAHHDMAKC-UHFFFAOYSA-N
XLogP7.03
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 57.03
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

3-((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoylamino)-propionic acid ethyl ester
CID 10078848
(2S,4S,5S)-N-(4-aminobutyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
CID 10259376
3-((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoylamino)-propionic acid
CID 11765498
(2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 14991475
(2S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentanoylamino)heptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 14991492
(4-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-5-cyclohexyl-3-hydroxy-1-isopropyl-pentyl)-carbamic acid propyl ester
CID 14991494
(4-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-5-cyclohexyl-3-hydroxy-1-isopropyl-pentyl)-carbamic acid 3-methyl-butyl ester
CID 14991495
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
CID 15172788
(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
CID 163104059
(2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
CID 163105933
[3-Amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] 2-methylnonanoate
CID 69923771
[1-(Cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate
CID 135004466

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893533) is [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is ZSHOWIAHHDMAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N2O6/c1-6-7-8-9-10-11-12-16-21-29(26-28-19-14-13-15-20-28)34(41)39-30-22-17-18-23-31(30)44-32(40)24-25-38-35(42)33-36(2,3)27-43-37(4,5)45-33/h13-15,19-20,29-31,33H,6-12,16-18,21-27H2,1-5H3,(H,38,42)(H,39,41).
What are the key properties of [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 628.90 g/mol, XLogP of 7.03, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).