methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C38H46N2O5 — CID 71499577

IUPACmethyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)NCCCCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C1=C[C@@H](C(C)(C)C)O[C@H]2C
InChIInChI=1S/C38H46N2O5/c1-26-38(36(43)44-5)24-30(22-34(41)39-21-12-11-16-27-14-7-6-8-15-27)35(42)40(32(38)23-33(45-26)37(2,3)4)25-29-19-13-18-28-17-9-10-20-31(28)29/h6-10,13-15,17-20,23,26,30,33H,11-12,16,21-22,24-25H2,1-5H3,(H,39,41)/t26-,30-,33-,38+/m0/s1
InChIKeyNBIIIYMOWCIKQY-BMGFZNDDSA-N
MW610.80 g/mol
LogP6.59
Rot. Bonds10

About methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 71499577) has the molecular formula C38H46N2O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID71499577
Molecular FormulaC38H46N2O5
Molecular Weight610.80 g/mol
Exact Mass610.34
IUPAC Namemethyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)NCCCCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C1=C[C@@H](C(C)(C)C)O[C@H]2C
InChIInChI=1S/C38H46N2O5/c1-26-38(36(43)44-5)24-30(22-34(41)39-21-12-11-16-27-14-7-6-8-15-27)35(42)40(32(38)23-33(45-26)37(2,3)4)25-29-19-13-18-28-17-9-10-20-31(28)29/h6-10,13-15,17-20,23,26,30,33H,11-12,16,21-22,24-25H2,1-5H3,(H,39,41)/t26-,30-,33-,38+/m0/s1
InChIKeyNBIIIYMOWCIKQY-BMGFZNDDSA-N
XLogP6.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-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-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 71499577) is methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-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-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is COC(=O)[C@@]12C[C@H](CC(=O)NCCCCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)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-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is NBIIIYMOWCIKQY-BMGFZNDDSA-N. The full InChI is InChI=1S/C38H46N2O5/c1-26-38(36(43)44-5)24-30(22-34(41)39-21-12-11-16-27-14-7-6-8-15-27)35(42)40(32(38)23-33(45-26)37(2,3)4)25-29-19-13-18-28-17-9-10-20-31(28)29/h6-10,13-15,17-20,23,26,30,33H,11-12,16,21-22,24-25H2,1-5H3,(H,39,41)/t26-,30-,33-,38+/m0/s1.
What are the key properties of methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 6.59, 10 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-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 71499577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).