N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium

C30H41BN5O6Y- — CID 58964134

About N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium

N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium (PubChem CID 58964134) has the molecular formula C30H41BN5O6Y- and a molecular weight of 667.41 g/mol. Its IUPAC name is N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium.

Molecular Properties

• Compound Name: N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium
• PubChem CID: 58964134
• Molecular Formula: C30H41BN5O6Y-
• Molecular Weight: 667.41 g/mol
• Exact Mass: 667.22
• IUPAC Name: N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium
• SMILES: CCC(NB(C)O)C(=O)NCC(=O)OC1CCC(Nc2cc(-n3c[c-]c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1.[Y]
• InChI: InChI=1S/C30H41BN5O6.Y/c1-5-23(35-31(4)41)29(40)33-17-27(38)42-20-9-6-18(7-10-20)34-24-14-19(8-11-21(24)28(32)39)36-13-12-22-25(36)15-30(2,3)16-26(22)37;/h8,11,13-14,18,20,23,34-35,41H,5-7,9-10,15-17H2,1-4H3,(H2,32,39)(H,33,40);/q-1
• InChIKey: VFGWTHAFXCCJJA-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 164.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.41
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium?

The IUPAC name of N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium (CID 58964134) is N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium.

What is the SMILES notation for N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium?

The canonical SMILES for N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium is CCC(NB(C)O)C(=O)NCC(=O)OC1CCC(Nc2cc(-n3c[c-]c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1.[Y].

What is the InChIKey of N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium?

The InChIKey is VFGWTHAFXCCJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BN5O6.Y/c1-5-23(35-31(4)41)29(40)33-17-27(38)42-20-9-6-18(7-10-20)34-24-14-19(8-11-21(24)28(32)39)36-13-12-22-25(36)15-30(2,3)16-26(22)37;/h8,11,13-14,18,20,23,34-35,41H,5-7,9-10,15-17H2,1-4H3,(H2,32,39)(H,33,40);/q-1;.

What are the key properties of N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium?

N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium has a molecular weight of 667.41 g/mol, XLogP of 2.39, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium is sourced from PubChem (CID 58964134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).