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

C27H49N3O6 — CID 19893518

IUPAC2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCC(C(C)C)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C27H49N3O6/c1-8-9-13-20(18(2)3)30(24(28)34)27(14-11-10-12-15-27)19(23(32)33)16-29-22(31)21-25(4,5)17-35-26(6,7)36-21/h18-21H,8-17H2,1-7H3,(H2,28,34)(H,29,31)(H,32,33)
InChIKeyBEXYMFOVNOSBMB-UHFFFAOYSA-N
MW511.70 g/mol
LogP4.28
Rot. Bonds11

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

2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893518) has the molecular formula C27H49N3O6 and a molecular weight of 511.70 g/mol. Its IUPAC name is 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893518
Molecular FormulaC27H49N3O6
Molecular Weight511.70 g/mol
Exact Mass511.36
IUPAC Name2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCC(C(C)C)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C27H49N3O6/c1-8-9-13-20(18(2)3)30(24(28)34)27(14-11-10-12-15-27)19(23(32)33)16-29-22(31)21-25(4,5)17-35-26(6,7)36-21/h18-21H,8-17H2,1-7H3,(H2,28,34)(H,29,31)(H,32,33)
InChIKeyBEXYMFOVNOSBMB-UHFFFAOYSA-N
XLogP4.28
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.70
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[Carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893402
2-[1-[(1-Octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893417
[2-[(1-Hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893435
2-[2-(2-Propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893440
2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid
CID 19893451
[2-[(1-Octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893468
2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893473
2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893481
2-[1-[(1-Hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893491
2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid
CID 19893494
2-[1-(2-Methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893503
2-[1-[Carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893506

Frequently Asked Questions

What is the IUPAC name of 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893518) is 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCC(C(C)C)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is BEXYMFOVNOSBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O6/c1-8-9-13-20(18(2)3)30(24(28)34)27(14-11-10-12-15-27)19(23(32)33)16-29-22(31)21-25(4,5)17-35-26(6,7)36-21/h18-21H,8-17H2,1-7H3,(H2,28,34)(H,29,31)(H,32,33).
What are the key properties of 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 511.70 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[carbamoyl(2-methylheptan-3-yl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).