[(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate

C28H36FN3O5 — CID 142088435

About [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate

[(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate (PubChem CID 142088435) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate
• PubChem CID: 142088435
• Molecular Formula: C28H36FN3O5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate
• SMILES: CCN(CC)C(=O)CC(NC(=O)[C@@H](OC(=O)n1c2c(c3ccccc31)C=CCC2C)C(C)C)C(=O)CF
• InChI: InChI=1S/C28H36FN3O5/c1-6-31(7-2)24(34)15-21(23(33)16-29)30-27(35)26(17(3)4)37-28(36)32-22-14-9-8-12-19(22)20-13-10-11-18(5)25(20)32/h8-10,12-14,17-18,21,26H,6-7,11,15-16H2,1-5H3,(H,30,35)/t18?,21?,26-/m0/s1
• InChIKey: BSNNIQBCSOGJPI-MPZYELNSSA-N
• XLogP: 4.45
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate?

The IUPAC name of [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate (CID 142088435) is [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate.

What is the SMILES notation for [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate?

The canonical SMILES for [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate is CCN(CC)C(=O)CC(NC(=O)[C@@H](OC(=O)n1c2c(c3ccccc31)C=CCC2C)C(C)C)C(=O)CF.

What is the InChIKey of [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate?

The InChIKey is BSNNIQBCSOGJPI-MPZYELNSSA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-6-31(7-2)24(34)15-21(23(33)16-29)30-27(35)26(17(3)4)37-28(36)32-22-14-9-8-12-19(22)20-13-10-11-18(5)25(20)32/h8-10,12-14,17-18,21,26H,6-7,11,15-16H2,1-5H3,(H,30,35)/t18?,21?,26-/m0/s1.

What are the key properties of [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate?

[(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate has a molecular weight of 513.61 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-methyl-1,2-dihydrocarbazole-9-carboxylate is sourced from PubChem (CID 142088435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).