2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C31H46N2O6 — CID 19893511

IUPAC2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)NCC(C(=O)O)C2(NC(=O)C3CCCC3Cc3ccccc3)CCCCC2)O1
InChIInChI=1S/C31H46N2O6/c1-29(2)20-38-30(3,4)39-25(29)27(35)32-19-24(28(36)37)31(16-9-6-10-17-31)33-26(34)23-15-11-14-22(23)18-21-12-7-5-8-13-21/h5,7-8,12-13,22-25H,6,9-11,14-20H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyUYXJEHMAXKYLFG-UHFFFAOYSA-N
MW542.72 g/mol
LogP4.46
Rot. Bonds9

About 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893511) has the molecular formula C31H46N2O6 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893511
Molecular FormulaC31H46N2O6
Molecular Weight542.72 g/mol
Exact Mass542.34
IUPAC Name2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)NCC(C(=O)O)C2(NC(=O)C3CCCC3Cc3ccccc3)CCCCC2)O1
InChIInChI=1S/C31H46N2O6/c1-29(2)20-38-30(3,4)39-25(29)27(35)32-19-24(28(36)37)31(16-9-6-10-17-31)33-26(34)23-15-11-14-22(23)18-21-12-7-5-8-13-21/h5,7-8,12-13,22-25H,6,9-11,14-20H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyUYXJEHMAXKYLFG-UHFFFAOYSA-N
XLogP4.46
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5S)-N-(3-aminopropyl)-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 10010076
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)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid (3-acetylamino-propyl)-amide
CID 10350171
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[3-(2-hydroxyethylamino)propyl]-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
CID 10440125
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,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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 14991514
(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide
CID 14991515
(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
(4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
CID 171040101
[2-(2-Benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893431
[2-(2-Benzyldodecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893533
2-[4-(2-Benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893619

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893511) is 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CC1(C)OCC(C)(C)C(C(=O)NCC(C(=O)O)C2(NC(=O)C3CCCC3Cc3ccccc3)CCCCC2)O1.
What is the InChIKey of 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is UYXJEHMAXKYLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O6/c1-29(2)20-38-30(3,4)39-25(29)27(35)32-19-24(28(36)37)31(16-9-6-10-17-31)33-26(34)23-15-11-14-22(23)18-21-12-7-5-8-13-21/h5,7-8,12-13,22-25H,6,9-11,14-20H2,1-4H3,(H,32,35)(H,33,34)(H,36,37).
What are the key properties of 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 542.72 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).