(2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid

C49H69BN6O8 — CID 169323922

About (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid

(2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid (PubChem CID 169323922) has the molecular formula C49H69BN6O8 and a molecular weight of 880.94 g/mol. Its IUPAC name is (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid
• PubChem CID: 169323922
• Molecular Formula: C49H69BN6O8
• Molecular Weight: 880.94 g/mol
• Exact Mass: 880.53
• IUPAC Name: (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CN2CCN[C@H](C(=O)O)C2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1CCOC(C)C
• InChI: InChI=1S/C49H69BN6O8/c1-33(2)61-25-24-56-42-17-16-36(50-63-48(6,7)49(8,9)64-50)26-38(42)40(28-47(4,5)32-53-19-18-51-41(30-53)45(57)58)44(56)39-27-37(29-52-43(39)34(3)60-10)54-20-22-55(23-21-54)46(59)62-31-35-14-12-11-13-15-35/h11-17,26-27,29,33-34,41,51H,18-25,28,30-32H2,1-10H3,(H,57,58)/t34-,41-/m0/s1
• InChIKey: USSSUZAMSIUNGP-GVICWXJLSA-N
• XLogP: 6.52
• TPSA: 140.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.94
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid?

The IUPAC name of (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid (CID 169323922) is (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid?

The canonical SMILES for (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid is CO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CN2CCN[C@H](C(=O)O)C2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1CCOC(C)C.

What is the InChIKey of (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid?

The InChIKey is USSSUZAMSIUNGP-GVICWXJLSA-N. The full InChI is InChI=1S/C49H69BN6O8/c1-33(2)61-25-24-56-42-17-16-36(50-63-48(6,7)49(8,9)64-50)26-38(42)40(28-47(4,5)32-53-19-18-51-41(30-53)45(57)58)44(56)39-27-37(29-52-43(39)34(3)60-10)54-20-22-55(23-21-54)46(59)62-31-35-14-12-11-13-15-35/h11-17,26-27,29,33-34,41,51H,18-25,28,30-32H2,1-10H3,(H,57,58)/t34-,41-/m0/s1.

What are the key properties of (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid?

(2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid has a molecular weight of 880.94 g/mol, XLogP of 6.52, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 169323922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).