[(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate

C26H31ClFN3O7S — CID 154721030

About [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate

[(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate (PubChem CID 154721030) has the molecular formula C26H31ClFN3O7S and a molecular weight of 584.07 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate
• PubChem CID: 154721030
• Molecular Formula: C26H31ClFN3O7S
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.16
• IUPAC Name: [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate
• SMILES: CN(Cc1ccc2c(c1)C[C@H](COS(C)(=O)=O)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31ClFN3O7S/c1-26(2,3)38-25(34)31(4)13-15-6-8-19-16(10-15)11-17(14-37-39(5,35)36)22(19)30-24(33)23(32)29-18-7-9-20(27)21(28)12-18/h6-10,12,17,22H,11,13-14H2,1-5H3,(H,29,32)(H,30,33)/t17-,22-/m1/s1
• InChIKey: BPXIRDDFUOBNPQ-VGOFRKELSA-N
• XLogP: 3.79
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate?

The IUPAC name of [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate (CID 154721030) is [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate.

What is the SMILES notation for [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate?

The canonical SMILES for [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate is CN(Cc1ccc2c(c1)C[C@H](COS(C)(=O)=O)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)C(=O)OC(C)(C)C.

What is the InChIKey of [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate?

The InChIKey is BPXIRDDFUOBNPQ-VGOFRKELSA-N. The full InChI is InChI=1S/C26H31ClFN3O7S/c1-26(2,3)38-25(34)31(4)13-15-6-8-19-16(10-15)11-17(14-37-39(5,35)36)22(19)30-24(33)23(32)29-18-7-9-20(27)21(28)12-18/h6-10,12,17,22H,11,13-14H2,1-5H3,(H,29,32)(H,30,33)/t17-,22-/m1/s1.

What are the key properties of [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate?

[(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate has a molecular weight of 584.07 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate is sourced from PubChem (CID 154721030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).