methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C30H52N2O5 — CID 56589293

IUPACmethyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)NCCC(C)C)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C30H52N2O5/c1-9-10-11-12-13-14-17-32-24-19-25(29(5,6)7)37-22(4)30(24,28(35)36-8)20-23(27(32)34)18-26(33)31-16-15-21(2)3/h19,21-23,25H,9-18,20H2,1-8H3,(H,31,33)/t22-,23+,25-,30+/m1/s1
InChIKeyWJQFFCYNYVINDY-ZWXBAZLCSA-N
MW520.76 g/mol
LogP5.62
Rot. Bonds13

About methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589293) has the molecular formula C30H52N2O5 and a molecular weight of 520.76 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID56589293
Molecular FormulaC30H52N2O5
Molecular Weight520.76 g/mol
Exact Mass520.39
IUPAC Namemethyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)NCCC(C)C)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C30H52N2O5/c1-9-10-11-12-13-14-17-32-24-19-25(29(5,6)7)37-22(4)30(24,28(35)36-8)20-23(27(32)34)18-26(33)31-16-15-21(2)3/h19,21-23,25H,9-18,20H2,1-8H3,(H,31,33)/t22-,23+,25-,30+/m1/s1
InChIKeyWJQFFCYNYVINDY-ZWXBAZLCSA-N
XLogP5.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589293) is methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is CCCCCCCCN1C(=O)[C@@H](CC(=O)NCCC(C)C)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C.
What is the InChIKey of methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is WJQFFCYNYVINDY-ZWXBAZLCSA-N. The full InChI is InChI=1S/C30H52N2O5/c1-9-10-11-12-13-14-17-32-24-19-25(29(5,6)7)37-22(4)30(24,28(35)36-8)20-23(27(32)34)18-26(33)31-16-15-21(2)3/h19,21-23,25H,9-18,20H2,1-8H3,(H,31,33)/t22-,23+,25-,30+/m1/s1.
What are the key properties of methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 520.76 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).