9H-fluoren-9-ylmethyl 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

C40H38N2O5 — CID 142038011

About 9H-fluoren-9-ylmethyl 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

9H-fluoren-9-ylmethyl 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 142038011) has the molecular formula C40H38N2O5 and a molecular weight of 626.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 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: 9H-fluoren-9-ylmethyl 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: 142038011
• Molecular Formula: C40H38N2O5
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.28
• IUPAC Name: 9H-fluoren-9-ylmethyl 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)OCC3c4ccccc4-c4ccccc43)cc2)C1
• InChI: InChI=1S/C40H38N2O5/c1-26-21-29-24-46-38(44)40(29,22-26)23-28-15-18-30(19-16-28)41-37(43)36(20-17-27-9-3-2-4-10-27)42-39(45)47-25-35-33-13-7-5-11-31(33)32-12-6-8-14-34(32)35/h2-16,18-19,29,35-36H,1,17,20-25H2,(H,41,43)(H,42,45)
• InChIKey: BSYPSICWLVTSNX-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	7.22
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 9H-fluoren-9-ylmethyl 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 9H-fluoren-9-ylmethyl 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 142038011) is 9H-fluoren-9-ylmethyl 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 9H-fluoren-9-ylmethyl 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 9H-fluoren-9-ylmethyl 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)OCC3c4ccccc4-c4ccccc43)cc2)C1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 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 BSYPSICWLVTSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O5/c1-26-21-29-24-46-38(44)40(29,22-26)23-28-15-18-30(19-16-28)41-37(43)36(20-17-27-9-3-2-4-10-27)42-39(45)47-25-35-33-13-7-5-11-31(33)32-12-6-8-14-34(32)35/h2-16,18-19,29,35-36H,1,17,20-25H2,(H,41,43)(H,42,45).

What are the key properties of 9H-fluoren-9-ylmethyl 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?

9H-fluoren-9-ylmethyl 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 626.75 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 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 142038011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).