furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate

C28H41N5O8 — CID 143360271

About furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate

furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate (PubChem CID 143360271) has the molecular formula C28H41N5O8 and a molecular weight of 575.66 g/mol. Its IUPAC name is furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate
• PubChem CID: 143360271
• Molecular Formula: C28H41N5O8
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.30
• IUPAC Name: furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate
• SMILES: CC(NC(=O)[C@@H]1CC(C(C)C)CN1C(=O)C(NC(=O)NCC(=O)OCc1ccco1)C1CCCCC1)C(=O)C(N)=O
• InChI: InChI=1S/C28H41N5O8/c1-16(2)19-12-21(26(37)31-17(3)24(35)25(29)36)33(14-19)27(38)23(18-8-5-4-6-9-18)32-28(39)30-13-22(34)41-15-20-10-7-11-40-20/h7,10-11,16-19,21,23H,4-6,8-9,12-15H2,1-3H3,(H2,29,36)(H,31,37)(H2,30,32,39)/t17?,19?,21-,23?/m0/s1
• InChIKey: DXYQGBOAFQSCMJ-MVGPUHJVSA-N
• XLogP: 1.00
• TPSA: 190.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate?

The IUPAC name of furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate (CID 143360271) is furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate.

What is the SMILES notation for furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate?

The canonical SMILES for furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate is CC(NC(=O)[C@@H]1CC(C(C)C)CN1C(=O)C(NC(=O)NCC(=O)OCc1ccco1)C1CCCCC1)C(=O)C(N)=O.

What is the InChIKey of furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate?

The InChIKey is DXYQGBOAFQSCMJ-MVGPUHJVSA-N. The full InChI is InChI=1S/C28H41N5O8/c1-16(2)19-12-21(26(37)31-17(3)24(35)25(29)36)33(14-19)27(38)23(18-8-5-4-6-9-18)32-28(39)30-13-22(34)41-15-20-10-7-11-40-20/h7,10-11,16-19,21,23H,4-6,8-9,12-15H2,1-3H3,(H2,29,36)(H,31,37)(H2,30,32,39)/t17?,19?,21-,23?/m0/s1.

What are the key properties of furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate?

furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate has a molecular weight of 575.66 g/mol, XLogP of 1.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate is sourced from PubChem (CID 143360271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).