N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate

C27H52N4O6 — CID 159659690

IUPACN-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)C(C)(C)CO)CC1.CC(C)(CO)C(=O)NC1CCC(N)CC1
InChIInChI=1S/C16H30N2O4.C11H22N2O2/c1-15(2,3)22-14(21)18-12-8-6-11(7-9-12)17-13(20)16(4,5)10-19;1-11(2,7-14)10(15)13-9-5-3-8(12)4-6-9/h11-12,19H,6-10H2,1-5H3,(H,17,20)(H,18,21);8-9,14H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyMSQGJQUXEUCCON-UHFFFAOYSA-N
MW528.74 g/mol
LogP2.35
Rot. Bonds7

About N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate

N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate (PubChem CID 159659690) has the molecular formula C27H52N4O6 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate
PubChem CID159659690
Molecular FormulaC27H52N4O6
Molecular Weight528.74 g/mol
Exact Mass528.39
IUPAC NameN-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)C(C)(C)CO)CC1.CC(C)(CO)C(=O)NC1CCC(N)CC1
InChIInChI=1S/C16H30N2O4.C11H22N2O2/c1-15(2,3)22-14(21)18-12-8-6-11(7-9-12)17-13(20)16(4,5)10-19;1-11(2,7-14)10(15)13-9-5-3-8(12)4-6-9/h11-12,19H,6-10H2,1-5H3,(H,17,20)(H,18,21);8-9,14H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyMSQGJQUXEUCCON-UHFFFAOYSA-N
XLogP2.35
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 52.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate?
The IUPAC name of N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate (CID 159659690) is N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate?
The canonical SMILES for N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)C(C)(C)CO)CC1.CC(C)(CO)C(=O)NC1CCC(N)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate?
The InChIKey is MSQGJQUXEUCCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4.C11H22N2O2/c1-15(2,3)22-14(21)18-12-8-6-11(7-9-12)17-13(20)16(4,5)10-19;1-11(2,7-14)10(15)13-9-5-3-8(12)4-6-9/h11-12,19H,6-10H2,1-5H3,(H,17,20)(H,18,21);8-9,14H,3-7,12H2,1-2H3,(H,13,15).
What are the key properties of N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate?
N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate has a molecular weight of 528.74 g/mol, XLogP of 2.35, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 159659690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).