propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate

C27H30N2O5 — CID 142038064

About propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate

propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate (PubChem CID 142038064) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate
• PubChem CID: 142038064
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3cccc(NC(=O)OCCC)c3)cc2)C1
• InChI: InChI=1S/C27H30N2O5/c1-3-11-33-26(32)29-23-6-4-5-20(13-23)14-24(30)28-22-9-7-19(8-10-22)16-27-15-18(2)12-21(27)17-34-25(27)31/h4-10,13,21H,2-3,11-12,14-17H2,1H3,(H,28,30)(H,29,32)
• InChIKey: NVHOHJWWFRDMHE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate?

The IUPAC name of propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate (CID 142038064) is propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate.

What is the SMILES notation for propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate?

The canonical SMILES for propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate is C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3cccc(NC(=O)OCCC)c3)cc2)C1.

What is the InChIKey of propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate?

The InChIKey is NVHOHJWWFRDMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-11-33-26(32)29-23-6-4-5-20(13-23)14-24(30)28-22-9-7-19(8-10-22)16-27-15-18(2)12-21(27)17-34-25(27)31/h4-10,13,21H,2-3,11-12,14-17H2,1H3,(H,28,30)(H,29,32).

What are the key properties of propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate?

propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 142038064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).