tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate

C30H36N2O5 — CID 142038077

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

tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 142038077) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 142038077
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)C(CCc3ccccc3)NC(=O)OC(C)(C)C)cc2)C1
• InChI: InChI=1S/C30H36N2O5/c1-20-16-23-19-36-27(34)30(23,17-20)18-22-10-13-24(14-11-22)31-26(33)25(32-28(35)37-29(2,3)4)15-12-21-8-6-5-7-9-21/h5-11,13-14,23,25H,1,12,15-19H2,2-4H3,(H,31,33)(H,32,35)
• InChIKey: PDHQGGMDBIFRMJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.20
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 tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 142038077) is tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate is C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)C(CCc3ccccc3)NC(=O)OC(C)(C)C)cc2)C1.

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

The InChIKey is PDHQGGMDBIFRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-20-16-23-19-36-27(34)30(23,17-20)18-22-10-13-24(14-11-22)31-26(33)25(32-28(35)37-29(2,3)4)15-12-21-8-6-5-7-9-21/h5-11,13-14,23,25H,1,12,15-19H2,2-4H3,(H,31,33)(H,32,35).

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

tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 142038077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).