3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid

C27H27FN4O7 — CID 118956923

About 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid

3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118956923) has the molecular formula C27H27FN4O7 and a molecular weight of 538.53 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 118956923
• Molecular Formula: C27H27FN4O7
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.19
• IUPAC Name: 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid
• SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CC(C(=O)O)C2)C1=O
• InChI: InChI=1S/C27H27FN4O7/c1-29-25(37)30-19-6-7-21-16(10-19)8-9-27(21)24(36)32(26(38)39-27)14-22(33)31(20-11-17(12-20)23(34)35)13-15-2-4-18(28)5-3-15/h2-7,10,17,20H,8-9,11-14H2,1H3,(H,34,35)(H2,29,30,37)/t17?,20?,27-/m1/s1
• InChIKey: IXTBXUOBGCKCSK-YVOXXEQWSA-N
• XLogP: 2.59
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid (CID 118956923) is 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CC(C(=O)O)C2)C1=O.

What is the InChIKey of 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is IXTBXUOBGCKCSK-YVOXXEQWSA-N. The full InChI is InChI=1S/C27H27FN4O7/c1-29-25(37)30-19-6-7-21-16(10-19)8-9-27(21)24(36)32(26(38)39-27)14-22(33)31(20-11-17(12-20)23(34)35)13-15-2-4-18(28)5-3-15/h2-7,10,17,20H,8-9,11-14H2,1H3,(H,34,35)(H2,29,30,37)/t17?,20?,27-/m1/s1.

What are the key properties of 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid?

3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 538.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118956923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).