(5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one

C23H36N2O4 — CID 118549477

IUPAC(5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one
SMILESCC(C)C[C@H](N)[C@@]1(Cc2cc(OC3CCC(C)CC3)ccn2)OC(C)(C)OC1=O
InChIInChI=1S/C23H36N2O4/c1-15(2)12-20(24)23(21(26)28-22(4,5)29-23)14-17-13-19(10-11-25-17)27-18-8-6-16(3)7-9-18/h10-11,13,15-16,18,20H,6-9,12,14,24H2,1-5H3/t16?,18?,20-,23+/m0/s1
InChIKeyIFWLAHKZCDETHH-UZDWEWGSSA-N
MW404.55 g/mol
LogP4.00
Rot. Bonds7

About (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one

(5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one (PubChem CID 118549477) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one
PubChem CID118549477
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name(5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one
SMILESCC(C)C[C@H](N)[C@@]1(Cc2cc(OC3CCC(C)CC3)ccn2)OC(C)(C)OC1=O
InChIInChI=1S/C23H36N2O4/c1-15(2)12-20(24)23(21(26)28-22(4,5)29-23)14-17-13-19(10-11-25-17)27-18-8-6-16(3)7-9-18/h10-11,13,15-16,18,20H,6-9,12,14,24H2,1-5H3/t16?,18?,20-,23+/m0/s1
InChIKeyIFWLAHKZCDETHH-UZDWEWGSSA-N
XLogP4.00
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one with MolForge

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Related Compounds

US10059720, Example 84
CID 118549470
US10059720, Example 125
CID 130185009
US10059720, Example 82
CID 118549467
US10059720, Example 42
CID 118549489
US10059720, Example 54
CID 118549637
US10059720, Example 93
CID 118549676
US10059720, Example 130
CID 130192751
US10059720, Example 31
CID 136213916
US10059720, Example 74
CID 136213928
US10059720, Example 105
CID 126736989
US10059720, Example 103
CID 126737051
US10059720, Example 72
CID 130184980

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one?
The IUPAC name of (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one (CID 118549477) is (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one.
What is the SMILES notation for (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one?
The canonical SMILES for (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one is CC(C)C[C@H](N)[C@@]1(Cc2cc(OC3CCC(C)CC3)ccn2)OC(C)(C)OC1=O.
What is the InChIKey of (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one?
The InChIKey is IFWLAHKZCDETHH-UZDWEWGSSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-15(2)12-20(24)23(21(26)28-22(4,5)29-23)14-17-13-19(10-11-25-17)27-18-8-6-16(3)7-9-18/h10-11,13,15-16,18,20H,6-9,12,14,24H2,1-5H3/t16?,18?,20-,23+/m0/s1.
What are the key properties of (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one?
(5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one has a molecular weight of 404.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1-amino-3-methylbutyl]-2,2-dimethyl-5-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-1,3-dioxolan-4-one is sourced from PubChem (CID 118549477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).