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

C29H40Cl2N2O5 — CID 71499579

IUPACmethyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccc(Cl)cc3Cl)C1=C[C@@H](C(C)(C)C)O[C@H]2C
InChIInChI=1S/C29H40Cl2N2O5/c1-17(2)10-11-32-25(34)12-20-15-29(27(36)37-7)18(3)38-24(28(4,5)6)14-23(29)33(26(20)35)16-19-8-9-21(30)13-22(19)31/h8-9,13-14,17-18,20,24H,10-12,15-16H2,1-7H3,(H,32,34)/t18-,20-,24-,29+/m0/s1
InChIKeyQOUAOCFZQZNUQB-ZLSYQTRZSA-N
MW567.55 g/mol
LogP5.77
Rot. Bonds8

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

methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 71499579) has the molecular formula C29H40Cl2N2O5 and a molecular weight of 567.55 g/mol. Its IUPAC name is methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID71499579
Molecular FormulaC29H40Cl2N2O5
Molecular Weight567.55 g/mol
Exact Mass566.23
IUPAC Namemethyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccc(Cl)cc3Cl)C1=C[C@@H](C(C)(C)C)O[C@H]2C
InChIInChI=1S/C29H40Cl2N2O5/c1-17(2)10-11-32-25(34)12-20-15-29(27(36)37-7)18(3)38-24(28(4,5)6)14-23(29)33(26(20)35)16-19-8-9-21(30)13-22(19)31/h8-9,13-14,17-18,20,24H,10-12,15-16H2,1-7H3,(H,32,34)/t18-,20-,24-,29+/m0/s1
InChIKeyQOUAOCFZQZNUQB-ZLSYQTRZSA-N
XLogP5.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-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,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 71499579) is methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is COC(=O)[C@@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccc(Cl)cc3Cl)C1=C[C@@H](C(C)(C)C)O[C@H]2C.
What is the InChIKey of methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is QOUAOCFZQZNUQB-ZLSYQTRZSA-N. The full InChI is InChI=1S/C29H40Cl2N2O5/c1-17(2)10-11-32-25(34)12-20-15-29(27(36)37-7)18(3)38-24(28(4,5)6)14-23(29)33(26(20)35)16-19-8-9-21(30)13-22(19)31/h8-9,13-14,17-18,20,24H,10-12,15-16H2,1-7H3,(H,32,34)/t18-,20-,24-,29+/m0/s1.
What are the key properties of methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 567.55 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 71499579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).