ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C30H36N2O4 — CID 53300018

IUPACethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCCCc1ccccc1)C2
InChIInChI=1S/C30H36N2O4/c1-2-36-29(35)30-18-11-17-26(30)32(22-24-15-7-4-8-16-24)28(34)25(21-30)20-27(33)31-19-10-9-14-23-12-5-3-6-13-23/h3-8,12-13,15-17,25H,2,9-11,14,18-22H2,1H3,(H,31,33)/t25-,30+/m1/s1
InChIKeyIVZSBMMDLHXJEA-RNAHPLFWSA-N
MW488.63 g/mol
LogP4.79
Rot. Bonds11

About ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300018) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300018
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nameethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCCCc1ccccc1)C2
InChIInChI=1S/C30H36N2O4/c1-2-36-29(35)30-18-11-17-26(30)32(22-24-15-7-4-8-16-24)28(34)25(21-30)20-27(33)31-19-10-9-14-23-12-5-3-6-13-23/h3-8,12-13,15-17,25H,2,9-11,14,18-22H2,1H3,(H,31,33)/t25-,30+/m1/s1
InChIKeyIVZSBMMDLHXJEA-RNAHPLFWSA-N
XLogP4.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300018) is ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCCCc1ccccc1)C2.
What is the InChIKey of ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is IVZSBMMDLHXJEA-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-2-36-29(35)30-18-11-17-26(30)32(22-24-15-7-4-8-16-24)28(34)25(21-30)20-27(33)31-19-10-9-14-23-12-5-3-6-13-23/h3-8,12-13,15-17,25H,2,9-11,14,18-22H2,1H3,(H,31,33)/t25-,30+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).