[(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate

C30H44N2O5 — CID 70681190

IUPAC[(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate
SMILESCOc1cc2cc(c1)NC(=O)CCCCCCC=CC[C@H](OC(=O)[C@@H](C)NC(C)=O)CC/C(C)=C/CC2
InChIInChI=1S/C30H44N2O5/c1-22-13-12-14-25-19-26(21-28(20-25)36-4)32-29(34)16-11-9-7-5-6-8-10-15-27(18-17-22)37-30(35)23(2)31-24(3)33/h8,10,13,19-21,23,27H,5-7,9,11-12,14-18H2,1-4H3,(H,31,33)(H,32,34)/b10-8?,22-13+/t23-,27+/m1/s1
InChIKeyNTUSCHMELJPCQE-IDDVRDRCSA-N
MW512.69 g/mol
LogP6.03
Rot. Bonds4

About [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate

[(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate (PubChem CID 70681190) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate.

Molecular Properties

Compound Name[(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate
PubChem CID70681190
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC Name[(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate
SMILESCOc1cc2cc(c1)NC(=O)CCCCCCC=CC[C@H](OC(=O)[C@@H](C)NC(C)=O)CC/C(C)=C/CC2
InChIInChI=1S/C30H44N2O5/c1-22-13-12-14-25-19-26(21-28(20-25)36-4)32-29(34)16-11-9-7-5-6-8-10-15-27(18-17-22)37-30(35)23(2)31-24(3)33/h8,10,13,19-21,23,27H,5-7,9,11-12,14-18H2,1-4H3,(H,31,33)(H,32,34)/b10-8?,22-13+/t23-,27+/m1/s1
InChIKeyNTUSCHMELJPCQE-IDDVRDRCSA-N
XLogP6.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate?
The IUPAC name of [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate (CID 70681190) is [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate.
What is the SMILES notation for [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate?
The canonical SMILES for [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate is COc1cc2cc(c1)NC(=O)CCCCCCC=CC[C@H](OC(=O)[C@@H](C)NC(C)=O)CC/C(C)=C/CC2.
What is the InChIKey of [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate?
The InChIKey is NTUSCHMELJPCQE-IDDVRDRCSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-22-13-12-14-25-19-26(21-28(20-25)36-4)32-29(34)16-11-9-7-5-6-8-10-15-27(18-17-22)37-30(35)23(2)31-24(3)33/h8,10,13,19-21,23,27H,5-7,9,11-12,14-18H2,1-4H3,(H,31,33)(H,32,34)/b10-8?,22-13+/t23-,27+/m1/s1.
What are the key properties of [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate?
[(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate has a molecular weight of 512.69 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate is sourced from PubChem (CID 70681190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).