2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid

C26H31BN4O4S — CID 67446632

About 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid

2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid (PubChem CID 67446632) has the molecular formula C26H31BN4O4S and a molecular weight of 506.44 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid
• PubChem CID: 67446632
• Molecular Formula: C26H31BN4O4S
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid
• SMILES: CCC(C(=O)O)[C@@H]1N=C(c2ccc(B3OCC(C)(C)CO3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C26H31BN4O4S/c1-7-19(25(32)33)22-23-30-29-16(4)31(23)24-20(14(2)15(3)36-24)21(28-22)17-8-10-18(11-9-17)27-34-12-26(5,6)13-35-27/h8-11,19,22H,7,12-13H2,1-6H3,(H,32,33)/t19?,22-/m0/s1
• InChIKey: QJHWEABLAZIQNH-BPARTEKVSA-N
• XLogP: 4.03
• TPSA: 98.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid?

The IUPAC name of 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid (CID 67446632) is 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid.

What is the SMILES notation for 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid?

The canonical SMILES for 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid is CCC(C(=O)O)[C@@H]1N=C(c2ccc(B3OCC(C)(C)CO3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid?

The InChIKey is QJHWEABLAZIQNH-BPARTEKVSA-N. The full InChI is InChI=1S/C26H31BN4O4S/c1-7-19(25(32)33)22-23-30-29-16(4)31(23)24-20(14(2)15(3)36-24)21(28-22)17-8-10-18(11-9-17)27-34-12-26(5,6)13-35-27/h8-11,19,22H,7,12-13H2,1-6H3,(H,32,33)/t19?,22-/m0/s1.

What are the key properties of 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid?

2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid has a molecular weight of 506.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid is sourced from PubChem (CID 67446632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).