methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate

C20H35N3O7 — CID 3870956

IUPACmethyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)NC2CCCCC2)C1)C(C)C
InChIInChI=1S/C20H35N3O7/c1-11(2)15(17(26)30-3)23-18(27)20(29)9-13(16(25)14(24)10-20)22-19(28)21-12-7-5-4-6-8-12/h11-16,24-25,29H,4-10H2,1-3H3,(H,23,27)(H2,21,22,28)
InChIKeyBYWGNQRIERZPBA-UHFFFAOYSA-N
MW429.51 g/mol
LogP-0.45
Rot. Bonds6

About methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate

methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate (PubChem CID 3870956) has the molecular formula C20H35N3O7 and a molecular weight of 429.51 g/mol. Its IUPAC name is methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
PubChem CID3870956
Molecular FormulaC20H35N3O7
Molecular Weight429.51 g/mol
Exact Mass429.25
IUPAC Namemethyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)NC2CCCCC2)C1)C(C)C
InChIInChI=1S/C20H35N3O7/c1-11(2)15(17(26)30-3)23-18(27)20(29)9-13(16(25)14(24)10-20)22-19(28)21-12-7-5-4-6-8-12/h11-16,24-25,29H,4-10H2,1-3H3,(H,23,27)(H2,21,22,28)
InChIKeyBYWGNQRIERZPBA-UHFFFAOYSA-N
XLogP-0.45
TPSA157.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate (CID 3870956) is methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)NC2CCCCC2)C1)C(C)C.
What is the InChIKey of methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The InChIKey is BYWGNQRIERZPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O7/c1-11(2)15(17(26)30-3)23-18(27)20(29)9-13(16(25)14(24)10-20)22-19(28)21-12-7-5-4-6-8-12/h11-16,24-25,29H,4-10H2,1-3H3,(H,23,27)(H2,21,22,28).
What are the key properties of methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate has a molecular weight of 429.51 g/mol, XLogP of -0.45, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3870956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).